CID 146679765

Dtxsid101021393

Structural Information

Molecular Formula
C14H15NO7
SMILES
CC1=C(C(=CC=C1)C(=O)O)N(C(C)C(=O)O)C(=O)CC(=O)O
InChI
InChI=1S/C14H15NO7/c1-7-4-3-5-9(14(21)22)12(7)15(8(2)13(19)20)10(16)6-11(17)18/h3-5,8H,6H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)
InChIKey
ZDRQUBHMSAFDDC-UHFFFAOYSA-N
Compound name
2-[(2-carboxyacetyl)-(1-carboxyethyl)amino]-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

309.08484 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.09212 164.9
[M+Na]+ 332.07406 169.1
[M-H]- 308.07756 165.8
[M+NH4]+ 327.11866 177.2
[M+K]+ 348.04800 169.7
[M+H-H2O]+ 292.08210 158.4
[M+HCOO]- 354.08304 182.1
[M+CH3COO]- 368.09869 205.7
[M+Na-2H]- 330.05951 161.7
[M]+ 309.08429 166.3
[M]- 309.08539 166.3
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.