CID 80891

6421-84-7

Structural Information

Molecular Formula
C13H11NO8S2
SMILES
C1=CC(=C(C=C1S(=O)(=O)C2=C(C=C(C=C2)S(=O)(=O)O)N)C(=O)O)O
InChI
InChI=1S/C13H11NO8S2/c14-10-6-8(24(20,21)22)2-4-12(10)23(18,19)7-1-3-11(15)9(5-7)13(16)17/h1-6,15H,14H2,(H,16,17)(H,20,21,22)
InChIKey
WAGGRALYROLUGE-UHFFFAOYSA-N
Compound name
5-(2-amino-4-sulfophenyl)sulfonyl-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

372.9926 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.99988 177.3
[M+Na]+ 395.98182 183.9
[M-H]- 371.98532 179.1
[M+NH4]+ 391.02642 186.3
[M+K]+ 411.95576 178.5
[M+H-H2O]+ 355.98986 170.6
[M+HCOO]- 417.99080 184.9
[M+CH3COO]- 432.00645 205.7
[M+Na-2H]- 393.96727 180.2
[M]+ 372.99205 179.1
[M]- 372.99315 179.1
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