CID 70653

N-(p-toluenesulfonyl)glycine

Structural Information

Molecular Formula
C9H11NO4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)O
InChI
InChI=1S/C9H11NO4S/c1-7-2-4-8(5-3-7)15(13,14)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
InChIKey
VDKFCCZUCXYILI-UHFFFAOYSA-N
Compound name
2-[(4-methylphenyl)sulfonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

416
Patents

229.04088 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.04816 146.3
[M+Na]+ 252.03010 153.7
[M-H]- 228.03360 148.9
[M+NH4]+ 247.07470 163.6
[M+K]+ 268.00404 150.8
[M+H-H2O]+ 212.03814 140.5
[M+HCOO]- 274.03908 163.7
[M+CH3COO]- 288.05473 185.5
[M+Na-2H]- 250.01555 150.3
[M]+ 229.04033 148.5
[M]- 229.04143 148.5
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

patents stripe