CID 117065479

104390-56-9

Structural Information

Molecular Formula
C14H17NO6
SMILES
CC1=C(C(=CC=C1)C(=O)O)N(C(C)C(=O)O)C(=O)COC
InChI
InChI=1S/C14H17NO6/c1-8-5-4-6-10(14(19)20)12(8)15(9(2)13(17)18)11(16)7-21-3/h4-6,9H,7H2,1-3H3,(H,17,18)(H,19,20)
InChIKey
WFTHOCDLKYPFJX-UHFFFAOYSA-N
Compound name
2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

0
Patents

295.1056 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.11288 164.1
[M+Na]+ 318.09482 168.9
[M-H]- 294.09832 166.3
[M+NH4]+ 313.13942 178.0
[M+K]+ 334.06876 169.5
[M+H-H2O]+ 278.10286 157.4
[M+HCOO]- 340.10380 183.4
[M+CH3COO]- 354.11945 205.3
[M+Na-2H]- 316.08027 162.3
[M]+ 295.10505 167.3
[M]- 295.10615 167.3
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

No patent data available for this compound.