CID 5311261

198419-91-9

Structural Information

Molecular Formula
C10H11NO4
SMILES
CC1=C(C=CC(=C1)C(=O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C10H11NO4/c1-5-4-6(9(12)13)2-3-7(5)8(11)10(14)15/h2-4,8H,11H2,1H3,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKey
SGIKDIUCJAUSRD-QMMMGPOBSA-N
Compound name
4-[(S)-amino(carboxy)methyl]-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

324
References

121
Patents

209.0688 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.07608 144.6
[M+Na]+ 232.05802 153.5
[M+NH4]+ 227.10262 150.0
[M+K]+ 248.03196 151.3
[M-H]- 208.06152 143.8
[M+Na-2H]- 230.04347 147.4
[M]+ 209.06825 145.1
[M]- 209.06935 145.1
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