CID 4014968

311334-39-1

Structural Information

Molecular Formula
C22H21N3OS
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=CC=C3)N)C#N)C4=CSC=C4)C(=O)C1)C
InChI
InChI=1S/C22H21N3OS/c1-22(2)10-17-20(18(26)11-22)19(14-8-9-27-13-14)16(12-23)21(24)25(17)15-6-4-3-5-7-15/h3-9,13,19H,10-11,24H2,1-2H3
InChIKey
UQOGZOGTYLCFKG-UHFFFAOYSA-N
Compound name
2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

375.14053 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.14781 198.2
[M+Na]+ 398.12975 210.3
[M-H]- 374.13325 205.6
[M+NH4]+ 393.17435 212.5
[M+K]+ 414.10369 199.8
[M+H-H2O]+ 358.13779 184.0
[M+HCOO]- 420.13873 208.9
[M+CH3COO]- 434.15438 206.5
[M+Na-2H]- 396.11520 195.8
[M]+ 375.13998 192.5
[M]- 375.14108 192.5
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.