CID 394573

Nsc698142

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.07428 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.08156 156.9
[M+Na]+ 290.06350 160.2
[M-H]- 266.06700 157.2
[M+NH4]+ 285.10810 170.4
[M+K]+ 306.03744 160.2
[M+H-H2O]+ 250.07154 150.1
[M+HCOO]- 312.07248 175.3
[M+CH3COO]- 326.08813 195.1
[M+Na-2H]- 288.04895 156.9
[M]+ 267.07373 156.7
[M]- 267.07483 156.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.