CID 4465010

350588-89-5

Structural Information

Molecular Formula
C21H18N4O3S
SMILES
CC1=C(SC=C1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=C(C=C4)[N+](=O)[O-])N)C#N
InChI
InChI=1S/C21H18N4O3S/c1-12-9-10-29-20(12)18-15(11-22)21(23)24(16-3-2-4-17(26)19(16)18)13-5-7-14(8-6-13)25(27)28/h5-10,18H,2-4,23H2,1H3
InChIKey
FJSIWNGCFGAXEP-UHFFFAOYSA-N
Compound name
2-amino-4-(3-methylthiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.10995 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.11723 207.1
[M+Na]+ 429.09917 215.8
[M-H]- 405.10267 213.8
[M+NH4]+ 424.14377 216.7
[M+K]+ 445.07311 203.2
[M+H-H2O]+ 389.10721 196.1
[M+HCOO]- 451.10815 218.1
[M+CH3COO]- 465.12380 228.2
[M+Na-2H]- 427.08462 205.2
[M]+ 406.10940 198.9
[M]- 406.11050 198.9
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.