476483-37-1 (C22H19Cl2N3OS2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(S1)SC)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC(=C(C=C4)Cl)Cl)N)C#N

InChI

InChI=1S/C22H19Cl2N3OS2/c1-11-8-13(22(29-2)30-11)19-14(10-25)21(26)27(12-6-7-15(23)16(24)9-12)17-4-3-5-18(28)20(17)19/h6-9,19H,3-5,26H2,1-2H3

InChIKey

BBXIVOVYFAZKOE-UHFFFAOYSA-N

Compound name

2-amino-1-(3,4-dichlorophenyl)-4-(5-methyl-2-methylsulfanylthiophen-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]+	476.041946	218.3
[M+Na]+	498.023888	232.1
[M-H]-	474.027394	225.8
[M+NH4]+	493.068493	229.6
[M+K]+	513.997828	220.9
[M+H-H2O]+	458.031930	207.2
[M+HCOO]-	520.032871	215.8
[M+CH3COO]-	534.048521	225.1
[M+Na-2H]-	496.009336	211.5
[M]+	475.03412142	217.8
[M]-	475.03521858	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.041946

218.3

[M+Na]+

498.023888

232.1

[M-H]-

474.027394

225.8

[M+NH4]+

493.068493

229.6

[M+K]+

513.997828

220.9

[M+H-H2O]+

458.031930

207.2

[M+HCOO]-

520.032871

215.8

[M+CH3COO]-

534.048521

225.1

[M+Na-2H]-

496.009336

211.5

[M]+

475.03412142

217.8

[M]-

475.03521858

217.8

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

476483-37-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe