CID 3816598

311318-23-7

Structural Information

Molecular Formula
C25H24N4O4
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC(=CC=C3)[N+](=O)[O-])N)C#N)C4=CC=C(C=C4)OC)C(=O)C1)C
InChI
InChI=1S/C25H24N4O4/c1-25(2)12-20-23(21(30)13-25)22(15-7-9-18(33-3)10-8-15)19(14-26)24(27)28(20)16-5-4-6-17(11-16)29(31)32/h4-11,22H,12-13,27H2,1-3H3
InChIKey
QMAOGNNQQQLHBM-UHFFFAOYSA-N
Compound name
2-amino-4-(4-methoxyphenyl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.17975 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.18703 216.3
[M+Na]+ 467.16897 224.8
[M-H]- 443.17247 222.3
[M+NH4]+ 462.21357 223.9
[M+K]+ 483.14291 212.5
[M+H-H2O]+ 427.17701 203.4
[M+HCOO]- 489.17795 229.7
[M+CH3COO]- 503.19360 238.7
[M+Na-2H]- 465.15442 216.6
[M]+ 444.17920 208.3
[M]- 444.18030 208.3
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.