PubChemLite - 441783-58-0 (C23H19ClF3N3OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H19ClF3N3OS/c1-11-8-14(12(2)32-11)20-15(10-28)22(29)30(17-4-3-5-19(31)21(17)20)18-9-13(23(25,26)27)6-7-16(18)24/h6-9,20H,3-5,29H2,1-2H3

InChIKey

ZLWYSUPEVDMUEX-UHFFFAOYSA-N

Compound name

2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2,5-dimethylthiophen-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]+	478.09624	216.7
[M+Na]+	500.07818	229.8
[M-H]-	476.08168	220.7
[M+NH4]+	495.12278	226.6
[M+K]+	516.05212	218.6
[M+H-H2O]+	460.08622	201.2
[M+HCOO]-	522.08716	218.6
[M+CH3COO]-	536.10281	222.9
[M+Na-2H]-	498.06363	209.9
[M]+	477.08841	210.8
[M]-	477.08951	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.09624

216.7

[M+Na]+

500.07818

229.8

[M-H]-

476.08168

220.7

[M+NH4]+

495.12278

226.6

[M+K]+

516.05212

218.6

[M+H-H2O]+

460.08622

201.2

[M+HCOO]-

522.08716

218.6

[M+CH3COO]-

536.10281

222.9

[M+Na-2H]-

498.06363

209.9

[M]+

477.08841

210.8

[M]-

477.08951

210.8

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

441783-58-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe