CID 3682580

361195-02-0

Structural Information

Molecular Formula
C25H25ClN4O4
SMILES
CC1=CN=C(C=C1)NC(=O)C2=C(NC3=C(C2C4=CC(=C(C=C4)Cl)[N+](=O)[O-])C(=O)CC(C3)(C)C)C
InChI
InChI=1S/C25H25ClN4O4/c1-13-5-8-20(27-12-13)29-24(32)21-14(2)28-17-10-25(3,4)11-19(31)23(17)22(21)15-6-7-16(26)18(9-15)30(33)34/h5-9,12,22,28H,10-11H2,1-4H3,(H,27,29,32)
InChIKey
YHBLRLYVPYMZKQ-UHFFFAOYSA-N
Compound name
4-(4-chloro-3-nitrophenyl)-2,7,7-trimethyl-N-(5-methylpyridin-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.15643 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.16371 214.6
[M+Na]+ 503.14565 220.4
[M-H]- 479.14915 220.8
[M+NH4]+ 498.19025 221.2
[M+K]+ 519.11959 209.6
[M+H-H2O]+ 463.15369 208.6
[M+HCOO]- 525.15463 224.3
[M+CH3COO]- 539.17028 234.4
[M+Na-2H]- 501.13110 216.0
[M]+ 480.15588 213.0
[M]- 480.15698 213.0
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.