CID 126827507

2-(3-methanesulfonylbenzenesulfonamido)acetic acid

Structural Information

Molecular Formula
C9H11NO6S2
SMILES
CS(=O)(=O)C1=CC(=CC=C1)S(=O)(=O)NCC(=O)O
InChI
InChI=1S/C9H11NO6S2/c1-17(13,14)7-3-2-4-8(5-7)18(15,16)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
InChIKey
TWZMMDHMWWSHOH-UHFFFAOYSA-N
Compound name
2-[(3-methylsulfonylphenyl)sulfonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.00278 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.01006 160.5
[M+Na]+ 315.99200 167.3
[M-H]- 291.99550 162.2
[M+NH4]+ 311.03660 174.5
[M+K]+ 331.96594 162.9
[M+H-H2O]+ 276.00004 154.3
[M+HCOO]- 338.00098 171.2
[M+CH3COO]- 352.01663 193.5
[M+Na-2H]- 313.97745 164.5
[M]+ 293.00223 163.9
[M]- 293.00333 163.9
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.