CID 3023584

Einecs 302-440-1

Structural Information

Molecular Formula
C16H12ClN5O7S
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)[N+](=O)[O-])O)C3=C(C=CC(=C3)S(=O)(=O)O)Cl
InChI
InChI=1S/C16H12ClN5O7S/c1-8-15(19-18-12-5-2-9(22(25)26)6-14(12)23)16(24)21(20-8)13-7-10(30(27,28)29)3-4-11(13)17/h2-7,15,23H,1H3,(H,27,28,29)
InChIKey
QFNHNOYIFLJXOR-UHFFFAOYSA-N
Compound name
4-chloro-3-[4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

453.0146 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.021876 198.9
[M+Na]+ 476.003818 206.3
[M-H]- 452.007324 207.7
[M+NH4]+ 471.048423 206.2
[M+K]+ 491.977758 197.5
[M+H-H2O]+ 436.011860 195.1
[M+HCOO]- 498.012801 213.4
[M+CH3COO]- 512.028451 223.7
[M+Na-2H]- 473.989266 203.9
[M]+ 453.01405142 203.1
[M]- 453.01514858 203.1
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.