CID 136002796

Dtxsid101340363

Structural Information

Molecular Formula
C17H13ClN4O3
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2Cl)N=NC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C17H13ClN4O3/c1-10-15(20-19-13-8-4-2-6-11(13)17(24)25)16(23)22(21-10)14-9-5-3-7-12(14)18/h2-9,21H,1H3,(H,24,25)
InChIKey
JUQFBBABQAVQHR-UHFFFAOYSA-N
Compound name
2-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.06763 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.07491 180.5
[M+Na]+ 379.05685 190.6
[M-H]- 355.06035 189.0
[M+NH4]+ 374.10145 192.7
[M+K]+ 395.03079 184.2
[M+H-H2O]+ 339.06489 171.0
[M+HCOO]- 401.06583 200.8
[M+CH3COO]- 415.08148 216.1
[M+Na-2H]- 377.04230 182.6
[M]+ 356.06708 184.1
[M]- 356.06818 184.1
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.