CID 28715

3-butyl-3-phenylazetidin-2-one

Structural Information

Molecular Formula
C13H17NO
SMILES
CCCCC1(CNC1=O)C2=CC=CC=C2
InChI
InChI=1S/C13H17NO/c1-2-3-9-13(10-14-12(13)15)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,14,15)
InChIKey
KYWUFESZSCDFSH-UHFFFAOYSA-N
Compound name
3-butyl-3-phenylazetidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.13101 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.13829 146.1
[M+Na]+ 226.12023 152.1
[M-H]- 202.12373 149.8
[M+NH4]+ 221.16483 158.8
[M+K]+ 242.09417 151.3
[M+H-H2O]+ 186.12827 134.9
[M+HCOO]- 248.12921 165.3
[M+CH3COO]- 262.14486 186.7
[M+Na-2H]- 224.10568 151.7
[M]+ 203.13046 153.3
[M]- 203.13156 153.3
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

patents stripe