PubChemLite - 441783-31-9 (C24H24BrN3OS)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(S1)C)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CC=C(C=C4)Br)N)C#N

InChI

InChI=1S/C24H24BrN3OS/c1-13-9-17(14(2)30-13)21-18(12-26)23(27)28(16-7-5-15(25)6-8-16)19-10-24(3,4)11-20(29)22(19)21/h5-9,21H,10-11,27H2,1-4H3

InChIKey

IWTQJQIAIVJLOY-UHFFFAOYSA-N

Compound name

2-amino-1-(4-bromophenyl)-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-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]+	482.08962	205.9
[M+Na]+	504.07156	221.3
[M-H]-	480.07506	214.6
[M+NH4]+	499.11616	220.4
[M+K]+	520.04550	204.3
[M+H-H2O]+	464.07960	198.3
[M+HCOO]-	526.08054	216.3
[M+CH3COO]-	540.09619	215.5
[M+Na-2H]-	502.05701	202.9
[M]+	481.08179	218.8
[M]-	481.08289	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.08962

205.9

[M+Na]+

504.07156

221.3

[M-H]-

480.07506

214.6

[M+NH4]+

499.11616

220.4

[M+K]+

520.04550

204.3

[M+H-H2O]+

464.07960

198.3

[M+HCOO]-

526.08054

216.3

[M+CH3COO]-

540.09619

215.5

[M+Na-2H]-

502.05701

202.9

[M]+

481.08179

218.8

[M]-

481.08289

218.8

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

441783-31-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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