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]+ 272.095106 157.4
[M+Na]+ 294.077048 165.9
[M-H]- 270.080554 160.4
[M+NH4]+ 289.121653 173.8
[M+K]+ 310.050988 162.6
[M+H-H2O]+ 254.085090 151.7
[M+HCOO]- 316.086031 173.7
[M+CH3COO]- 330.101681 198.4
[M+Na-2H]- 292.062496 158.2
[M]+ 271.08728142 161.8
[M]- 271.08837858 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.