CID 3898255

311334-40-4

Structural Information

Molecular Formula
C23H21N5O3
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC(=CC=C3)[N+](=O)[O-])N)C#N)C4=CN=CC=C4)C(=O)C1)C
InChI
InChI=1S/C23H21N5O3/c1-23(2)10-18-21(19(29)11-23)20(14-5-4-8-26-13-14)17(12-24)22(25)27(18)15-6-3-7-16(9-15)28(30)31/h3-9,13,20H,10-11,25H2,1-2H3
InChIKey
YXEANZIQDKPPPO-UHFFFAOYSA-N
Compound name
2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.16443 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.17171 207.7
[M+Na]+ 438.15365 216.1
[M-H]- 414.15715 212.3
[M+NH4]+ 433.19825 214.8
[M+K]+ 454.12759 203.3
[M+H-H2O]+ 398.16169 194.0
[M+HCOO]- 460.16263 220.3
[M+CH3COO]- 474.17828 232.7
[M+Na-2H]- 436.13910 209.5
[M]+ 415.16388 197.8
[M]- 415.16498 197.8
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.