CID 135564568

Dtxsid40904371

Structural Information

Molecular Formula
C16H13N5O4
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)N=NC3=C(C=C(C=C3)[N+](=O)[O-])O
InChI
InChI=1S/C16H13N5O4/c1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-8-7-12(21(24)25)9-14(13)22/h2-9,19,22H,1H3
InChIKey
RRLOFJDTTLWGSP-UHFFFAOYSA-N
Compound name
4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

5
Patents

339.09674 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.10402 173.5
[M+Na]+ 362.08596 180.9
[M-H]- 338.08946 182.2
[M+NH4]+ 357.13056 184.3
[M+K]+ 378.05990 172.1
[M+H-H2O]+ 322.09400 167.6
[M+HCOO]- 384.09494 200.1
[M+CH3COO]- 398.11059 208.2
[M+Na-2H]- 360.07141 180.3
[M]+ 339.09619 172.6
[M]- 339.09729 172.6
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