CID 2081

Alaproclate

Structural Information

Molecular Formula
C13H18ClNO2
SMILES
CC(C(=O)OC(C)(C)CC1=CC=C(C=C1)Cl)N
InChI
InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3
InChIKey
FZSPJBYOKQPKCD-UHFFFAOYSA-N
Compound name
[1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

119
References

2771
Patents

255.1026 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.10988 158.1
[M+Na]+ 278.09182 165.0
[M-H]- 254.09532 161.2
[M+NH4]+ 273.13642 175.7
[M+K]+ 294.06576 161.5
[M+H-H2O]+ 238.09986 153.1
[M+HCOO]- 300.10080 174.4
[M+CH3COO]- 314.11645 197.0
[M+Na-2H]- 276.07727 160.6
[M]+ 255.10205 160.6
[M]- 255.10315 160.6
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.