PubChemLite - 441782-98-5 (C24H24ClN3OS)

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)Cl)N)C#N

InChI

InChI=1S/C24H24ClN3OS/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

MWYUYZQHSSAXEM-UHFFFAOYSA-N

Compound name

2-amino-1-(4-chlorophenyl)-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]+	438.14015	212.5
[M+Na]+	460.12209	226.5
[M-H]-	436.12559	220.4
[M+NH4]+	455.16669	226.1
[M+K]+	476.09603	215.0
[M+H-H2O]+	420.13013	199.5
[M+HCOO]-	482.13107	218.4
[M+CH3COO]-	496.14672	220.5
[M+Na-2H]-	458.10754	207.1
[M]+	437.13232	210.6
[M]-	437.13342	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.14015

212.5

[M+Na]+

460.12209

226.5

[M-H]-

436.12559

220.4

[M+NH4]+

455.16669

226.1

[M+K]+

476.09603

215.0

[M+H-H2O]+

420.13013

199.5

[M+HCOO]-

482.13107

218.4

[M+CH3COO]-

496.14672

220.5

[M+Na-2H]-

458.10754

207.1

[M]+

437.13232

210.6

[M]-

437.13342

210.6

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

441782-98-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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