CID 135583311

Chromate(1-), (3-(((4,5-dihydro-3-methyl-5-oxo-1-(3-sulfophenyl)-1h-pyrazol-4-yl)methylene)amino)-2-hydroxy-5-nitrobenzenesulfonato(4-))-, sodium

Structural Information

Molecular Formula
C17H14N4O10S2
SMILES
CC1=C(C(=O)N(N1)C2=CC(=CC=C2)S(=O)(=O)O)C=NC3=C(C(=CC(=C3)[N+](=O)[O-])S(=O)(=O)O)O
InChI
InChI=1S/C17H14N4O10S2/c1-9-13(17(23)20(19-9)10-3-2-4-12(5-10)32(26,27)28)8-18-14-6-11(21(24)25)7-15(16(14)22)33(29,30)31/h2-8,19,22H,1H3,(H,26,27,28)(H,29,30,31)
InChIKey
NPJMQYJAYCKPRH-UHFFFAOYSA-N
Compound name
2-hydroxy-3-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

498.01514 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.02242 206.4
[M+Na]+ 521.00436 211.3
[M-H]- 497.00786 210.6
[M+NH4]+ 516.04896 208.6
[M+K]+ 536.97830 201.2
[M+H-H2O]+ 481.01240 203.0
[M+HCOO]- 543.01334 214.8
[M+CH3COO]- 557.02899 221.2
[M+Na-2H]- 518.98981 213.8
[M]+ 498.01459 207.3
[M]- 498.01569 207.3
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.