CID 730270

379250-94-9

Structural Information

Molecular Formula
C12H17NO4S
SMILES
CC1=CC(=C(C(=C1C)S(=O)(=O)NCC(=O)O)C)C
InChI
InChI=1S/C12H17NO4S/c1-7-5-8(2)10(4)12(9(7)3)18(16,17)13-6-11(14)15/h5,13H,6H2,1-4H3,(H,14,15)
InChIKey
FAIKALCUIWGIHB-UHFFFAOYSA-N
Compound name
2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

271.08783 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.09511 157.4
[M+Na]+ 294.07705 165.9
[M-H]- 270.08055 160.4
[M+NH4]+ 289.12165 173.8
[M+K]+ 310.05099 162.6
[M+H-H2O]+ 254.08509 151.7
[M+HCOO]- 316.08603 173.7
[M+CH3COO]- 330.10168 198.4
[M+Na-2H]- 292.06250 158.2
[M]+ 271.08728 161.8
[M]- 271.08838 161.8
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.