PubChemLite - 143658-88-2 (C23H18ClN5OS)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C(N1C2=NN=C(S2)CCCl)O)/C=C/3\C4=CC=CC=C4N=C3C5=CC=CC=C5

InChI

InChI=1S/C23H18ClN5OS/c1-14-25-19(22(30)29(14)23-28-27-20(31-23)11-12-24)13-17-16-9-5-6-10-18(16)26-21(17)15-7-3-2-4-8-15/h2-10,13,30H,11-12H2,1H3/b17-13+

InChIKey

RIXARWOHVMMZEU-GHRIWEEISA-N

Compound name

3-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-5-[(E)-(2-phenylindol-3-ylidene)methyl]imidazol-4-ol

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]+	448.09935	206.7
[M+Na]+	470.08129	220.7
[M-H]-	446.08479	216.1
[M+NH4]+	465.12589	217.2
[M+K]+	486.05523	211.5
[M+H-H2O]+	430.08933	197.7
[M+HCOO]-	492.09027	217.6
[M+CH3COO]-	506.10592	216.6
[M+Na-2H]-	468.06674	200.8
[M]+	447.09152	215.0
[M]-	447.09262	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.09935

206.7

[M+Na]+

470.08129

220.7

[M-H]-

446.08479

216.1

[M+NH4]+

465.12589

217.2

[M+K]+

486.05523

211.5

[M+H-H2O]+

430.08933

197.7

[M+HCOO]-

492.09027

217.6

[M+CH3COO]-

506.10592

216.6

[M+Na-2H]-

468.06674

200.8

[M]+

447.09152

215.0

[M]-

447.09262

215.0

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

143658-88-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe