CID 10915390

42986-22-1

Structural Information

Molecular Formula
C8H11NO9S3
SMILES
C1=CC(=C(C=C1S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C8H11NO9S3/c9-7-2-1-6(5-8(7)20(12,13)14)19(10,11)4-3-18-21(15,16)17/h1-2,5H,3-4,9H2,(H,12,13,14)(H,15,16,17)
InChIKey
UQEAQYXIDTYYNI-UHFFFAOYSA-N
Compound name
2-amino-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

160
Patents

360.9596 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.96688 178.2
[M+Na]+ 383.94882 182.3
[M+NH4]+ 378.99342 180.0
[M+K]+ 399.92276 178.2
[M-H]- 359.95232 173.1
[M+Na-2H]- 381.93427 177.5
[M]+ 360.95905 178.1
[M]- 360.96015 178.1
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

patents stripe