CID 163349

Chromate(1-), (2-((4,5-dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-1h-pyrazol-4-yl)azo)-4-sulfobenzoato(4-))-, sodium

Structural Information

Molecular Formula
C18H16N4O9S2
SMILES
CC1=CC(=CC(=C1)S(=O)(=O)O)N2C(=O)C(=C(N2)C)N=NC3=C(C=CC(=C3)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C18H16N4O9S2/c1-9-5-11(7-13(6-9)33(29,30)31)22-17(23)16(10(2)21-22)20-19-15-8-12(32(26,27)28)3-4-14(15)18(24)25/h3-8,21H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)
InChIKey
OVMMEPRAAWXPKU-UHFFFAOYSA-N
Compound name
2-[[5-methyl-2-(3-methyl-5-sulfophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.03586 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.043136 210.0
[M+Na]+ 519.025078 217.2
[M-H]- 495.028584 215.5
[M+NH4]+ 514.069683 214.0
[M+K]+ 534.999018 212.1
[M+H-H2O]+ 479.033120 202.6
[M+HCOO]- 541.034061 219.2
[M+CH3COO]- 555.049711 234.2
[M+Na-2H]- 517.010526 212.7
[M]+ 496.03531142 215.7
[M]- 496.03640858 215.7
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.