CID 10107013

17335-88-5

Structural Information

Molecular Formula
C12H13NO6
SMILES
C1=CC=C(C=C1)COC(=O)N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C12H13NO6/c14-10(15)6-13(7-11(16)17)12(18)19-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,14,15)(H,16,17)
InChIKey
VOABBQIQCAKTIC-UHFFFAOYSA-N
Compound name
2-[carboxymethyl(phenylmethoxycarbonyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

267.07428 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.08156 157.0
[M+Na]+ 290.06350 161.2
[M-H]- 266.06700 158.8
[M+NH4]+ 285.10810 171.5
[M+K]+ 306.03744 161.4
[M+H-H2O]+ 250.07154 149.9
[M+HCOO]- 312.07248 178.0
[M+CH3COO]- 326.08813 195.0
[M+Na-2H]- 288.04895 158.7
[M]+ 267.07373 159.1
[M]- 267.07483 159.1
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