PubChemLite - 476483-98-4 (C24H24BrN3OS2)

Structural Information

Molecular Formula

SMILES

CCC1=CC(=C(S1)SCC)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=C(C=C4)Br)N)C#N

InChI

InChI=1S/C24H24BrN3OS2/c1-3-16-12-17(24(31-16)30-4-2)21-18(13-26)23(27)28(15-10-8-14(25)9-11-15)19-6-5-7-20(29)22(19)21/h8-12,21H,3-7,27H2,1-2H3

InChIKey

WGEPJOQCQAUTLT-UHFFFAOYSA-N

Compound name

2-amino-1-(4-bromophenyl)-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-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]+	514.06172	206.4
[M+Na]+	536.04366	220.7
[M-H]-	512.04716	214.6
[M+NH4]+	531.08826	218.5
[M+K]+	552.01760	203.7
[M+H-H2O]+	496.05170	199.3
[M+HCOO]-	558.05264	212.6
[M+CH3COO]-	572.06829	215.1
[M+Na-2H]-	534.02911	203.1
[M]+	513.05389	219.6
[M]-	513.05499	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.06172

206.4

[M+Na]+

536.04366

220.7

[M-H]-

512.04716

214.6

[M+NH4]+

531.08826

218.5

[M+K]+

552.01760

203.7

[M+H-H2O]+

496.05170

199.3

[M+HCOO]-

558.05264

212.6

[M+CH3COO]-

572.06829

215.1

[M+Na-2H]-

534.02911

203.1

[M]+

513.05389

219.6

[M]-

513.05499

219.6

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

476483-98-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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