CID 136573254

2249001-39-4

Structural Information

Molecular Formula
C13H14ClNO2
SMILES
CC1=C(C=CC=C1Cl)CN(CC#C)CC(=O)O
InChI
InChI=1S/C13H14ClNO2/c1-3-7-15(9-13(16)17)8-11-5-4-6-12(14)10(11)2/h1,4-6H,7-9H2,2H3,(H,16,17)
InChIKey
VTDRVQZMVWLRDK-UHFFFAOYSA-N
Compound name
2-[(3-chloro-2-methylphenyl)methyl-prop-2-ynylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.0713 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.07858 152.2
[M+Na]+ 274.06052 163.9
[M+NH4]+ 269.10512 156.3
[M+K]+ 290.03446 154.8
[M-H]- 250.06402 146.0
[M+Na-2H]- 272.04597 154.8
[M]+ 251.07075 151.5
[M]- 251.07185 151.5
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.