CID 131173229

Methyl 1-benzyl-3-(chloromethyl)azetidine-3-carboxylate

Structural Information

Molecular Formula
C13H16ClNO2
SMILES
COC(=O)C1(CN(C1)CC2=CC=CC=C2)CCl
InChI
InChI=1S/C13H16ClNO2/c1-17-12(16)13(8-14)9-15(10-13)7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKey
QBKSVOVZGRLOSR-UHFFFAOYSA-N
Compound name
methyl 1-benzyl-3-(chloromethyl)azetidine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.08696 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.094236 151.3
[M+Na]+ 276.076178 158.3
[M-H]- 252.079684 156.2
[M+NH4]+ 271.120783 163.5
[M+K]+ 292.050118 157.4
[M+H-H2O]+ 236.084220 140.4
[M+HCOO]- 298.085161 166.9
[M+CH3COO]- 312.100811 194.9
[M+Na-2H]- 274.061626 156.1
[M]+ 253.08641142 162.9
[M]- 253.08750858 162.9
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.