476483-21-3 (C24H24N4O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(S1)SC)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CC=CC=C4[N+](=O)[O-])N)C#N

InChI

InChI=1S/C24H24N4O3S2/c1-13-9-14(23(32-4)33-13)20-15(12-25)22(26)27(16-7-5-6-8-17(16)28(30)31)18-10-24(2,3)11-19(29)21(18)20/h5-9,20H,10-11,26H2,1-4H3

InChIKey

JAWYLJLKGYBSGH-UHFFFAOYSA-N

Compound name

2-amino-7,7-dimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

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]+	481.136276	224.2
[M+Na]+	503.118218	233.5
[M-H]-	479.121724	230.9
[M+NH4]+	498.162823	233.7
[M+K]+	519.092158	220.4
[M+H-H2O]+	463.126260	214.6
[M+HCOO]-	525.127201	229.2
[M+CH3COO]-	539.142851	240.9
[M+Na-2H]-	501.103666	221.7
[M]+	480.12845142	218.9
[M]-	480.12954858	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.136276

224.2

[M+Na]+

503.118218

233.5

[M-H]-

479.121724

230.9

[M+NH4]+

498.162823

233.7

[M+K]+

519.092158

220.4

[M+H-H2O]+

463.126260

214.6

[M+HCOO]-

525.127201

229.2

[M+CH3COO]-

539.142851

240.9

[M+Na-2H]-

501.103666

221.7

[M]+

480.12845142

218.9

[M]-

480.12954858

218.9

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

476483-21-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe