CID 165361800

Kpvpxranenfcte-uhfffaoysa-h

Structural Information

Molecular Formula
C16H12ClN5O7S
SMILES
CC1=C(C(=O)N(N1)C2=C(C=CC(=C2)S(=O)(=O)O)Cl)N=NC3=C(C=CC(=C3)[N+](=O)[O-])O
InChI
InChI=1S/C16H12ClN5O7S/c1-8-15(19-18-12-6-9(22(25)26)2-5-14(12)23)16(24)21(20-8)13-7-10(30(27,28)29)3-4-11(13)17/h2-7,20,23H,1H3,(H,27,28,29)
InChIKey
CIDHHGHZXFUCDF-UHFFFAOYSA-N
Compound name
4-chloro-3-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.0146 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.02188 198.0
[M+Na]+ 476.00382 205.8
[M-H]- 452.00732 205.9
[M+NH4]+ 471.04842 204.7
[M+K]+ 491.97776 196.0
[M+H-H2O]+ 436.01186 194.3
[M+HCOO]- 498.01280 212.3
[M+CH3COO]- 512.02845 221.2
[M+Na-2H]- 473.98927 203.4
[M]+ 453.01405 201.7
[M]- 453.01515 201.7
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.