CID 95686

2566-19-0

Structural Information

Molecular Formula
C12H14N2O5
SMILES
C1=CC=C(C=C1)COC(=O)NCC(=O)NCC(=O)O
InChI
InChI=1S/C12H14N2O5/c15-10(13-7-11(16)17)6-14-12(18)19-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,15)(H,14,18)(H,16,17)
InChIKey
VFRCXEHNAFUTQC-UHFFFAOYSA-N
Compound name
2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

391
Patents

266.09027 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.09755 158.2
[M+Na]+ 289.07949 161.9
[M-H]- 265.08299 159.9
[M+NH4]+ 284.12409 172.6
[M+K]+ 305.05343 160.9
[M+H-H2O]+ 249.08753 150.6
[M+HCOO]- 311.08847 181.0
[M+CH3COO]- 325.10412 196.5
[M+Na-2H]- 287.06494 161.3
[M]+ 266.08972 158.6
[M]- 266.09082 158.6
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