CID 24212837

((3-(2-chloro-3-methoxyphenyl)propanoyl)amino)acetic acid

Structural Information

Molecular Formula
C12H14ClNO4
SMILES
COC1=CC=CC(=C1Cl)CCC(=O)NCC(=O)O
InChI
InChI=1S/C12H14ClNO4/c1-18-9-4-2-3-8(12(9)13)5-6-10(15)14-7-11(16)17/h2-4H,5-7H2,1H3,(H,14,15)(H,16,17)
InChIKey
TVHNWXGMYCBCSS-UHFFFAOYSA-N
Compound name
2-[3-(2-chloro-3-methoxyphenyl)propanoylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.06113 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.068406 157.2
[M+Na]+ 294.050348 164.5
[M-H]- 270.053854 159.6
[M+NH4]+ 289.094953 173.6
[M+K]+ 310.024288 161.0
[M+H-H2O]+ 254.058390 151.9
[M+HCOO]- 316.059331 175.2
[M+CH3COO]- 330.074981 196.4
[M+Na-2H]- 292.035796 159.5
[M]+ 271.06058142 161.5
[M]- 271.06167858 161.5
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.