CID 112004

83784-13-8

Structural Information

Molecular Formula
C16H12ClN5O7S
SMILES
CC1=NN(C(=O)C1N=NC2=C(C(=CC(=C2)[N+](=O)[O-])Cl)O)C3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C16H12ClN5O7S/c1-8-14(19-18-13-7-10(22(25)26)6-12(17)15(13)23)16(24)21(20-8)9-2-4-11(5-3-9)30(27,28)29/h2-7,14,23H,1H3,(H,27,28,29)
InChIKey
XFQOAYVRNONXOR-UHFFFAOYSA-N
Compound name
4-[4-[(3-chloro-2-hydroxy-5-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]+ 454.02188 198.9
[M+Na]+ 476.00382 206.3
[M-H]- 452.00732 207.7
[M+NH4]+ 471.04842 206.2
[M+K]+ 491.97776 197.5
[M+H-H2O]+ 436.01186 195.1
[M+HCOO]- 498.01280 213.4
[M+CH3COO]- 512.02845 223.7
[M+Na-2H]- 473.98927 203.9
[M]+ 453.01405 203.1
[M]- 453.01515 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.