PubChemLite - 406183-92-4 (C27H31FN2O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC=C(S3)C(C)(C)C)C(=O)NC4=CC(=CC=C4)F

InChI

InChI=1S/C27H31FN2O2S/c1-15-22(25(32)30-17-9-7-8-16(28)12-17)24(20-10-11-21(33-20)26(2,3)4)23-18(29-15)13-27(5,6)14-19(23)31/h7-12,24,29H,13-14H2,1-6H3,(H,30,32)

InChIKey

VYQAXASHKCAWOJ-UHFFFAOYSA-N

Compound name

4-(5-tert-butylthiophen-2-yl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

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]+	467.21628	213.5
[M+Na]+	489.19822	220.4
[M-H]-	465.20172	219.9
[M+NH4]+	484.24282	225.4
[M+K]+	505.17216	213.2
[M+H-H2O]+	449.20626	205.2
[M+HCOO]-	511.20720	221.3
[M+CH3COO]-	525.22285	237.1
[M+Na-2H]-	487.18367	209.5
[M]+	466.20845	212.9
[M]-	466.20955	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.21628

213.5

[M+Na]+

489.19822

220.4

[M-H]-

465.20172

219.9

[M+NH4]+

484.24282

225.4

[M+K]+

505.17216

213.2

[M+H-H2O]+

449.20626

205.2

[M+HCOO]-

511.20720

221.3

[M+CH3COO]-

525.22285

237.1

[M+Na-2H]-

487.18367

209.5

[M]+

466.20845

212.9

[M]-

466.20955

212.9

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

406183-92-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe