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
1
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]+ 454.02188 195.4
[M+Na]+ 476.00382 206.8
[M+NH4]+ 471.04842 198.6
[M+K]+ 491.97776 206.0
[M-H]- 452.00732 198.8
[M+Na-2H]- 473.98927 200.8
[M]+ 453.01405 198.1
[M]- 453.01515 198.1
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.