CID 5916372

2-[2-(4-methylphenyl)ethenesulfonamido]acetic acid

Structural Information

Molecular Formula
C11H13NO4S
SMILES
CC1=CC=C(C=C1)/C=C/S(=O)(=O)NCC(=O)O
InChI
InChI=1S/C11H13NO4S/c1-9-2-4-10(5-3-9)6-7-17(15,16)12-8-11(13)14/h2-7,12H,8H2,1H3,(H,13,14)/b7-6+
InChIKey
SXELJLLMSJFTSC-VOTSOKGWSA-N
Compound name
2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

255.05653 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.063806 154.5
[M+Na]+ 278.045748 161.3
[M-H]- 254.049254 156.7
[M+NH4]+ 273.090353 170.7
[M+K]+ 294.019688 157.4
[M+H-H2O]+ 238.053790 148.3
[M+HCOO]- 300.054731 171.5
[M+CH3COO]- 314.070381 190.1
[M+Na-2H]- 276.031196 157.5
[M]+ 255.05598142 156.5
[M]- 255.05707858 156.5
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.