CID 3652552

312272-85-8

Structural Information

Molecular Formula
C23H20N4O4
SMILES
COC1=CC=C(C=C1)N2C3=C(C(C(=C2N)C#N)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)CCC3
InChI
InChI=1S/C23H20N4O4/c1-31-17-11-9-15(10-12-17)26-19-3-2-4-20(28)22(19)21(18(13-24)23(26)25)14-5-7-16(8-6-14)27(29)30/h5-12,21H,2-4,25H2,1H3
InChIKey
YTTLEKFATVHENA-UHFFFAOYSA-N
Compound name
2-amino-1-(4-methoxyphenyl)-4-(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

416.14847 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.15575 207.5
[M+Na]+ 439.13769 214.8
[M-H]- 415.14119 213.1
[M+NH4]+ 434.18229 213.9
[M+K]+ 455.11163 202.8
[M+H-H2O]+ 399.14573 194.2
[M+HCOO]- 461.14667 221.5
[M+CH3COO]- 475.16232 232.8
[M+Na-2H]- 437.12314 208.2
[M]+ 416.14792 198.1
[M]- 416.14902 198.1
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.