CID 2893467

362487-59-0

Structural Information

Molecular Formula
C23H25N3O2S
SMILES
CC1=NC(=CC=C1)NC(=O)C2=C(NC3=C(C2C4=CC=CS4)C(=O)CC(C3)(C)C)C
InChI
InChI=1S/C23H25N3O2S/c1-13-7-5-9-18(24-13)26-22(28)19-14(2)25-15-11-23(3,4)12-16(27)20(15)21(19)17-8-6-10-29-17/h5-10,21,25H,11-12H2,1-4H3,(H,24,26,28)
InChIKey
RODLVZKFHBMSEW-UHFFFAOYSA-N
Compound name
2,7,7-trimethyl-N-(6-methylpyridin-2-yl)-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

407.16675 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.17403 197.5
[M+Na]+ 430.15597 205.3
[M-H]- 406.15947 204.4
[M+NH4]+ 425.20057 210.2
[M+K]+ 446.12991 198.1
[M+H-H2O]+ 390.16401 189.2
[M+HCOO]- 452.16495 208.3
[M+CH3COO]- 466.18060 206.0
[M+Na-2H]- 428.14142 195.2
[M]+ 407.16620 197.3
[M]- 407.16730 197.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe