CID 118062574

5-methylspiro[2.3]hexane-5-carboxylic acid

Structural Information

Molecular Formula
C8H12O2
SMILES
CC1(CC2(C1)CC2)C(=O)O
InChI
InChI=1S/C8H12O2/c1-7(6(9)10)4-8(5-7)2-3-8/h2-5H2,1H3,(H,9,10)
InChIKey
MJZHXLHJKQJUCY-UHFFFAOYSA-N
Compound name
5-methylspiro[2.3]hexane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

140.08372 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 131.0
[M+Na]+ 163.07294 139.3
[M-H]- 139.07644 137.0
[M+NH4]+ 158.11754 145.1
[M+K]+ 179.04688 141.3
[M+H-H2O]+ 123.08098 123.9
[M+HCOO]- 185.08192 150.2
[M+CH3COO]- 199.09757 177.9
[M+Na-2H]- 161.05839 138.0
[M]+ 140.08317 140.9
[M]- 140.08427 140.9
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