CID 93028

Disodium 2-((4,5-dihydro-3-methyl-5-oxo-1-(4-sulphonatophenyl)-1h-pyrazol-4-yl)azo)benzoate

Structural Information

Molecular Formula
C17H14N4O6S
SMILES
CC1=NN(C(=O)C1N=NC2=CC=CC=C2C(=O)O)C3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C17H14N4O6S/c1-10-15(19-18-14-5-3-2-4-13(14)17(23)24)16(22)21(20-10)11-6-8-12(9-7-11)28(25,26)27/h2-9,15H,1H3,(H,23,24)(H,25,26,27)
InChIKey
ISIJLUXQMTWMLC-UHFFFAOYSA-N
Compound name
2-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

48
Patents

402.06342 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.07070 189.9
[M+Na]+ 425.05264 198.2
[M-H]- 401.05614 198.5
[M+NH4]+ 420.09724 199.4
[M+K]+ 441.02658 194.3
[M+H-H2O]+ 385.06068 181.1
[M+HCOO]- 447.06162 207.7
[M+CH3COO]- 461.07727 222.4
[M+Na-2H]- 423.03809 191.7
[M]+ 402.06287 194.4
[M]- 402.06397 194.4
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

patents stripe