CID 122235348

4-(bicyclo[1.1.1]pentan-1-yl)benzoic acid

Structural Information

Molecular Formula
C12H12O2
SMILES
C1C2CC1(C2)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C12H12O2/c13-11(14)9-1-3-10(4-2-9)12-5-8(6-12)7-12/h1-4,8H,5-7H2,(H,13,14)
InChIKey
RLBULJYSXOZSPR-UHFFFAOYSA-N
Compound name
4-(1-bicyclo[1.1.1]pentanyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

188.08372 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.09100 151.8
[M+Na]+ 211.07294 155.7
[M-H]- 187.07644 156.3
[M+NH4]+ 206.11754 155.7
[M+K]+ 227.04688 160.9
[M+H-H2O]+ 171.08098 136.9
[M+HCOO]- 233.08192 164.2
[M+CH3COO]- 247.09757 209.3
[M+Na-2H]- 209.05839 157.4
[M]+ 188.08317 175.7
[M]- 188.08427 175.7
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