CID 11196137

106109-98-2

Structural Information

Molecular Formula
C12H14ClNO3
SMILES
COC(=O)C(CC1=CC=CC=C1)NC(=O)CCl
InChI
InChI=1S/C12H14ClNO3/c1-17-12(16)10(14-11(15)8-13)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,15)
InChIKey
WXAFKBZLGNLNJT-UHFFFAOYSA-N
Compound name
methyl 2-[(2-chloroacetyl)amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

255.06622 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.07350 155.7
[M+Na]+ 278.05544 161.6
[M-H]- 254.05894 158.9
[M+NH4]+ 273.10004 172.9
[M+K]+ 294.02938 158.7
[M+H-H2O]+ 238.06348 150.0
[M+HCOO]- 300.06442 174.0
[M+CH3COO]- 314.08007 194.6
[M+Na-2H]- 276.04089 158.5
[M]+ 255.06567 159.0
[M]- 255.06677 159.0
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

patents stripe