CID 166606980

Benzyl bicyclo[1.1.0]butane-1-carboxylate

Structural Information

Molecular Formula
C12H12O2
SMILES
C1C2C1(C2)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C12H12O2/c13-11(12-6-10(12)7-12)14-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKey
QPBYJUAGPRPLQB-UHFFFAOYSA-N
Compound name
benzyl bicyclo[1.1.0]butane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

188.08372 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.09100 152.4
[M+Na]+ 211.07294 160.6
[M-H]- 187.07644 160.2
[M+NH4]+ 206.11754 163.0
[M+K]+ 227.04688 159.9
[M+H-H2O]+ 171.08098 147.1
[M+HCOO]- 233.08192 172.0
[M+CH3COO]- 247.09757 194.4
[M+Na-2H]- 209.05839 158.0
[M]+ 188.08317 158.2
[M]- 188.08427 158.2
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