CID 112853

Dtxsid201340297

Structural Information

Molecular Formula
C16H13ClN4O5S
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)N=NC3=C(C(=CC(=C3)Cl)S(=O)(=O)O)O
InChI
InChI=1S/C16H13ClN4O5S/c1-9-14(16(23)21(20-9)11-5-3-2-4-6-11)19-18-12-7-10(17)8-13(15(12)22)27(24,25)26/h2-8,20,22H,1H3,(H,24,25,26)
InChIKey
GMPZXCGTJLHXJJ-UHFFFAOYSA-N
Compound name
5-chloro-2-hydroxy-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

408.0295 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.03678 191.3
[M+Na]+ 431.01872 202.3
[M-H]- 407.02222 199.4
[M+NH4]+ 426.06332 201.5
[M+K]+ 446.99266 195.7
[M+H-H2O]+ 391.02676 183.6
[M+HCOO]- 453.02770 205.3
[M+CH3COO]- 467.04335 219.4
[M+Na-2H]- 429.00417 193.3
[M]+ 408.02895 197.4
[M]- 408.03005 197.4
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

patents stripe