CID 362536

Nsc626610

Structural Information

Molecular Formula
C18H13BrN4O4
SMILES
CC1=NN(C(=O)C1N=NC2=CC=CC=C2C(=O)O)C(=O)C3=CC=CC=C3Br
InChI
InChI=1S/C18H13BrN4O4/c1-10-15(21-20-14-9-5-3-7-12(14)18(26)27)17(25)23(22-10)16(24)11-6-2-4-8-13(11)19/h2-9,15H,1H3,(H,26,27)
InChIKey
IQUMGZSWKUHSBS-UHFFFAOYSA-N
Compound name
2-[[1-(2-bromobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.01202 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.01930 186.0
[M+Na]+ 451.00124 196.2
[M-H]- 427.00474 197.5
[M+NH4]+ 446.04584 198.5
[M+K]+ 466.97518 185.0
[M+H-H2O]+ 411.00928 181.9
[M+HCOO]- 473.01022 207.4
[M+CH3COO]- 487.02587 227.0
[M+Na-2H]- 448.98669 187.9
[M]+ 428.01147 206.4
[M]- 428.01257 206.4
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.