CID 165362644

Dtxsid101015213

Structural Information

Molecular Formula
C16H14ClN3O6S
SMILES
CC(=C(C(=O)NC1=CC=CC=C1)N=NC2=C(C(=CC(=C2)Cl)S(=O)(=O)O)O)O
InChI
InChI=1S/C16H14ClN3O6S/c1-9(21)14(16(23)18-11-5-3-2-4-6-11)20-19-12-7-10(17)8-13(15(12)22)27(24,25)26/h2-8,21-22H,1H3,(H,18,23)(H,24,25,26)
InChIKey
MFEKEGYHFDHBTC-UHFFFAOYSA-N
Compound name
3-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.02917 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.03645 187.5
[M+Na]+ 434.01839 193.0
[M-H]- 410.02189 193.2
[M+NH4]+ 429.06299 197.2
[M+K]+ 449.99233 188.7
[M+H-H2O]+ 394.02643 180.7
[M+HCOO]- 456.02737 200.5
[M+CH3COO]- 470.04302 222.4
[M+Na-2H]- 432.00384 189.5
[M]+ 411.02862 191.4
[M]- 411.02972 191.4
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

No patent data available for this compound.