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]+ 272.06841 157.2
[M+Na]+ 294.05035 164.5
[M-H]- 270.05385 159.6
[M+NH4]+ 289.09495 173.6
[M+K]+ 310.02429 161.0
[M+H-H2O]+ 254.05839 151.9
[M+HCOO]- 316.05933 175.2
[M+CH3COO]- 330.07498 196.4
[M+Na-2H]- 292.03580 159.5
[M]+ 271.06058 161.5
[M]- 271.06168 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.