CID 154699949

Ns00117667

Structural Information

Molecular Formula
C14H11Cl2NO7S
SMILES
C1=CC(=C(C=C1O)CC(=O)O)NC2=C(C=C(C=C2Cl)OS(=O)(=O)O)Cl
InChI
InChI=1S/C14H11Cl2NO7S/c15-10-5-9(24-25(21,22)23)6-11(16)14(10)17-12-2-1-8(18)3-7(12)4-13(19)20/h1-3,5-6,17-18H,4H2,(H,19,20)(H,21,22,23)
InChIKey
SEUWKZLWRGWUAC-UHFFFAOYSA-N
Compound name
2-[2-(2,6-dichloro-4-sulfooxyanilino)-5-hydroxyphenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.96332 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.97060 177.4
[M+Na]+ 429.95254 186.2
[M-H]- 405.95604 181.1
[M+NH4]+ 424.99714 187.9
[M+K]+ 445.92648 180.6
[M+H-H2O]+ 389.96058 173.2
[M+HCOO]- 451.96152 183.2
[M+CH3COO]- 465.97717 212.1
[M+Na-2H]- 427.93799 179.0
[M]+ 406.96277 184.7
[M]- 406.96387 184.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.