CID 562561

1-benzylcyclopropane-1-carboxylic acid

Structural Information

Molecular Formula
C11H12O2
SMILES
C1CC1(CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C11H12O2/c12-10(13)11(6-7-11)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
InChIKey
PRZXHBOMTVGLPB-UHFFFAOYSA-N
Compound name
1-benzylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

176.08372 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.09100 136.5
[M+Na]+ 199.07294 145.3
[M-H]- 175.07644 143.0
[M+NH4]+ 194.11754 152.9
[M+K]+ 215.04688 143.1
[M+H-H2O]+ 159.08098 131.2
[M+HCOO]- 221.08192 158.9
[M+CH3COO]- 235.09757 180.3
[M+Na-2H]- 197.05839 143.6
[M]+ 176.08317 138.4
[M]- 176.08427 138.4
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