CID 22914

82933-90-2

Structural Information

Molecular Formula
C16H13ClN4O8S2
SMILES
CC1=C(C(=O)N(N1)C2=CC(=CC=C2)S(=O)(=O)O)N=NC3=C(C(=CC(=C3)Cl)S(=O)(=O)O)O
InChI
InChI=1S/C16H13ClN4O8S2/c1-8-14(19-18-12-5-9(17)6-13(15(12)22)31(27,28)29)16(23)21(20-8)10-3-2-4-11(7-10)30(24,25)26/h2-7,20,22H,1H3,(H,24,25,26)(H,27,28,29)
InChIKey
HKYOPFRPULIUOZ-UHFFFAOYSA-N
Compound name
5-chloro-2-hydroxy-3-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

3
Patents

487.98633 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.99361 209.1
[M+Na]+ 510.97555 218.3
[M+NH4]+ 506.02015 210.7
[M+K]+ 526.94949 214.7
[M-H]- 486.97905 209.0
[M+Na-2H]- 508.96100 212.8
[M]+ 487.98578 211.0
[M]- 487.98688 211.0
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