PubChemLite - 4-(2-(5-bromo-4-(7-methoxy-4-methylnaphthalen-1-yl)-4h-1,2,4-triazol-3-ylthio)acetamido)-3-chlorobenzoic acid (C23H18BrClN4O4S)

Structural Information

Molecular Formula

SMILES

CC1=C2C=CC(=CC2=C(C=C1)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)C(=O)O)Cl)OC

InChI

InChI=1S/C23H18BrClN4O4S/c1-12-3-8-19(16-10-14(33-2)5-6-15(12)16)29-22(24)27-28-23(29)34-11-20(30)26-18-7-4-13(21(31)32)9-17(18)25/h3-10H,11H2,1-2H3,(H,26,30)(H,31,32)

InChIKey

ZDLCTHSOPGEYMR-UHFFFAOYSA-N

Compound name

4-[[2-[[5-bromo-4-(7-methoxy-4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	560.99935	207.8
[M+Na]+	582.98129	220.7
[M-H]-	558.98479	217.3
[M+NH4]+	578.02589	216.3
[M+K]+	598.95523	206.7
[M+H-H2O]+	542.98933	205.8
[M+HCOO]-	604.99027	215.9
[M+CH3COO]-	619.00592	218.1
[M+Na-2H]-	580.96674	208.5
[M]+	559.99152	235.4
[M]-	559.99262	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.99935

207.8

[M+Na]+

582.98129

220.7

[M-H]-

558.98479

217.3

[M+NH4]+

578.02589

216.3

[M+K]+

598.95523

206.7

[M+H-H2O]+

542.98933

205.8

[M+HCOO]-

604.99027

215.9

[M+CH3COO]-

619.00592

218.1

[M+Na-2H]-

580.96674

208.5

[M]+

559.99152

235.4

[M]-

559.99262

235.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-(2-(5-bromo-4-(7-methoxy-4-methylnaphthalen-1-yl)-4h-1,2,4-triazol-3-ylthio)acetamido)-3-chlorobenzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe