CID 135849767

Dtxsid201340354

Structural Information

Molecular Formula
C16H12ClN5O4
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2Cl)N=NC3=C(C=CC(=C3)[N+](=O)[O-])O
InChI
InChI=1S/C16H12ClN5O4/c1-9-15(16(24)21(20-9)13-5-3-2-4-11(13)17)19-18-12-8-10(22(25)26)6-7-14(12)23/h2-8,20,23H,1H3
InChIKey
HPSMKIZVASHUBK-UHFFFAOYSA-N
Compound name
2-(2-chlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

373.05777 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.06505 183.4
[M+Na]+ 396.04699 192.0
[M-H]- 372.05049 191.9
[M+NH4]+ 391.09159 193.8
[M+K]+ 412.02093 182.1
[M+H-H2O]+ 356.05503 178.3
[M+HCOO]- 418.05597 205.2
[M+CH3COO]- 432.07162 213.1
[M+Na-2H]- 394.03244 188.6
[M]+ 373.05722 185.2
[M]- 373.05832 185.2
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

patents stripe