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 194.6
[M+Na]+ 440.17669 207.8
[M+NH4]+ 435.22129 200.7
[M+K]+ 456.15063 194.9
[M-H]- 416.18019 193.6
[M+Na-2H]- 438.16214 199.1
[M]+ 417.18692 196.1
[M]- 417.18802 196.1
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.