CID 15734146

3-(1-methylcyclopropyl)benzoic acid

Structural Information

Molecular Formula
C11H12O2
SMILES
CC1(CC1)C2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C11H12O2/c1-11(5-6-11)9-4-2-3-8(7-9)10(12)13/h2-4,7H,5-6H2,1H3,(H,12,13)
InChIKey
FLWNINVYCYHRKV-UHFFFAOYSA-N
Compound name
3-(1-methylcyclopropyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

176.08372 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.090996 135.5
[M+Na]+ 199.072938 145.2
[M-H]- 175.076444 142.4
[M+NH4]+ 194.117543 152.2
[M+K]+ 215.046878 142.9
[M+H-H2O]+ 159.080980 130.5
[M+HCOO]- 221.081921 157.8
[M+CH3COO]- 235.097571 181.4
[M+Na-2H]- 197.058386 142.0
[M]+ 176.08317142 137.9
[M]- 176.08426858 137.9
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