CID 10441711

3-methylbicyclo[1.1.1]pentane-1-carboxylic acid

Structural Information

Molecular Formula
C7H10O2
SMILES
CC12CC(C1)(C2)C(=O)O
InChI
InChI=1S/C7H10O2/c1-6-2-7(3-6,4-6)5(8)9/h2-4H2,1H3,(H,8,9)
InChIKey
TUFJVYRDYWRNOL-UHFFFAOYSA-N
Compound name
3-methylbicyclo[1.1.1]pentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

139
Patents

126.06808 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.07536 146.3
[M+Na]+ 149.05730 150.5
[M-H]- 125.06080 149.0
[M+NH4]+ 144.10190 153.5
[M+K]+ 165.03124 156.1
[M+H-H2O]+ 109.06534 134.5
[M+HCOO]- 171.06628 158.4
[M+CH3COO]- 185.08193 200.5
[M+Na-2H]- 147.04275 152.7
[M]+ 126.06753 170.5
[M]- 126.06863 170.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe