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
2
Annotation Hits

0
References

55
Patents

176.08372 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.090996 136.5
[M+Na]+ 199.072938 145.3
[M-H]- 175.076444 143.0
[M+NH4]+ 194.117543 152.9
[M+K]+ 215.046878 143.1
[M+H-H2O]+ 159.080980 131.2
[M+HCOO]- 221.081921 158.9
[M+CH3COO]- 235.097571 180.3
[M+Na-2H]- 197.058386 143.6
[M]+ 176.08317142 138.4
[M]- 176.08426858 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