CID 68047278

3-cyclopropyl-4-methylbenzoic acid

Structural Information

Molecular Formula
C11H12O2
SMILES
CC1=C(C=C(C=C1)C(=O)O)C2CC2
InChI
InChI=1S/C11H12O2/c1-7-2-3-9(11(12)13)6-10(7)8-4-5-8/h2-3,6,8H,4-5H2,1H3,(H,12,13)
InChIKey
MMDBKFBZJYDDEH-UHFFFAOYSA-N
Compound name
3-cyclopropyl-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

176.08372 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.090996 133.8
[M+Na]+ 199.072938 143.7
[M-H]- 175.076444 140.7
[M+NH4]+ 194.117543 148.9
[M+K]+ 215.046878 140.4
[M+H-H2O]+ 159.080980 127.9
[M+HCOO]- 221.081921 156.5
[M+CH3COO]- 235.097571 182.9
[M+Na-2H]- 197.058386 138.7
[M]+ 176.08317142 136.2
[M]- 176.08426858 136.2
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