CID 23294974

3-oxo-1-phenylcyclobutane-1-carbonitrile

Structural Information

Molecular Formula
C11H9NO
SMILES
C1C(=O)CC1(C#N)C2=CC=CC=C2
InChI
InChI=1S/C11H9NO/c12-8-11(6-10(13)7-11)9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKey
KGKZWWPKRDPAHQ-UHFFFAOYSA-N
Compound name
3-oxo-1-phenylcyclobutane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

171.06842 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.07570 132.8
[M+Na]+ 194.05764 142.3
[M-H]- 170.06114 139.1
[M+NH4]+ 189.10224 147.2
[M+K]+ 210.03158 141.9
[M+H-H2O]+ 154.06568 117.0
[M+HCOO]- 216.06662 152.2
[M+CH3COO]- 230.08227 194.0
[M+Na-2H]- 192.04309 139.7
[M]+ 171.06787 135.1
[M]- 171.06897 135.1
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