CID 4639909

441783-71-7

Structural Information

Molecular Formula
C25H27N3OS
SMILES
CC1=CC(=CC=C1)N2C3=C(C(C(=C2N)C#N)C4=C(SC(=C4)C)C)C(=O)CC(C3)(C)C
InChI
InChI=1S/C25H27N3OS/c1-14-7-6-8-17(9-14)28-20-11-25(4,5)12-21(29)23(20)22(19(13-26)24(28)27)18-10-15(2)30-16(18)3/h6-10,22H,11-12,27H2,1-5H3
InChIKey
STMVYQKXSZUXGZ-UHFFFAOYSA-N
Compound name
2-amino-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-1-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

417.18747 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.19475 209.0
[M+Na]+ 440.17669 221.8
[M-H]- 416.18019 216.8
[M+NH4]+ 435.22129 222.4
[M+K]+ 456.15063 211.3
[M+H-H2O]+ 400.18473 195.2
[M+HCOO]- 462.18567 218.6
[M+CH3COO]- 476.20132 217.0
[M+Na-2H]- 438.16214 203.6
[M]+ 417.18692 205.3
[M]- 417.18802 205.3
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

No patent data available for this compound.