CID 5467425

Chembl110832

Structural Information

Molecular Formula
C18H12ClN3O4
SMILES
CC\1=NN(C(=O)/C1=C/C2=CC(=CC=C2)[N+](=O)[O-])C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H12ClN3O4/c1-11-16(10-12-3-2-4-15(9-12)22(25)26)18(24)21(20-11)17(23)13-5-7-14(19)8-6-13/h2-10H,1H3/b16-10+
InChIKey
PHGBHGYNMWDPPU-MHWRWJLKSA-N
Compound name
(4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.05164 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.05892 185.5
[M+Na]+ 392.04086 193.5
[M-H]- 368.04436 193.2
[M+NH4]+ 387.08546 196.4
[M+K]+ 408.01480 183.2
[M+H-H2O]+ 352.04890 180.8
[M+HCOO]- 414.04984 202.5
[M+CH3COO]- 428.06549 207.3
[M+Na-2H]- 390.02631 186.7
[M]+ 369.05109 186.1
[M]- 369.05219 186.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.