CID 4287096

311315-61-4

Structural Information

Molecular Formula
C26H29N3OS
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=CC=C3)N)C#N)C4=CC=C(S4)C(C)(C)C)C(=O)C1)C
InChI
InChI=1S/C26H29N3OS/c1-25(2,3)21-12-11-20(31-21)22-17(15-27)24(28)29(16-9-7-6-8-10-16)18-13-26(4,5)14-19(30)23(18)22/h6-12,22H,13-14,28H2,1-5H3
InChIKey
VMDFJLUNVWUYJB-UHFFFAOYSA-N
Compound name
2-amino-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.20312 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.21040 217.2
[M+Na]+ 454.19234 228.4
[M-H]- 430.19584 224.4
[M+NH4]+ 449.23694 229.7
[M+K]+ 470.16628 218.3
[M+H-H2O]+ 414.20038 203.2
[M+HCOO]- 476.20132 225.1
[M+CH3COO]- 490.21697 224.1
[M+Na-2H]- 452.17779 213.3
[M]+ 431.20257 212.5
[M]- 431.20367 212.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.