CID 136086276

111071-53-5

Structural Information

Molecular Formula
C16H13Cl2N5O6S2
SMILES
CC1=NN(C(=C1N=NC2=CC(=C(C=C2S(=O)(=O)O)Cl)Cl)N)C3=CC(=CC=C3)S(=O)(=O)O
InChI
InChI=1S/C16H13Cl2N5O6S2/c1-8-15(21-20-13-6-11(17)12(18)7-14(13)31(27,28)29)16(19)23(22-8)9-3-2-4-10(5-9)30(24,25)26/h2-7H,19H2,1H3,(H,24,25,26)(H,27,28,29)
InChIKey
VSRSLFKLTAPLEX-UHFFFAOYSA-N
Compound name
2-[[5-amino-3-methyl-1-(3-sulfophenyl)pyrazol-4-yl]diazenyl]-4,5-dichlorobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

504.96844 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.97572 211.8
[M+Na]+ 527.95766 222.0
[M-H]- 503.96116 219.9
[M+NH4]+ 523.00226 218.8
[M+K]+ 543.93160 215.1
[M+H-H2O]+ 487.96570 205.6
[M+HCOO]- 549.96664 216.0
[M+CH3COO]- 563.98229 237.2
[M+Na-2H]- 525.94311 214.1
[M]+ 504.96789 219.8
[M]- 504.96899 219.8
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.