CID 137964036

3-ethyl-3-methylcyclobut-1-ene-1-carboxylic acid

Structural Information

Molecular Formula
C8H12O2
SMILES
CCC1(CC(=C1)C(=O)O)C
InChI
InChI=1S/C8H12O2/c1-3-8(2)4-6(5-8)7(9)10/h4H,3,5H2,1-2H3,(H,9,10)
InChIKey
XMQJRJPCRIRXSF-UHFFFAOYSA-N
Compound name
3-ethyl-3-methylcyclobutene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

140.08372 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 129.4
[M+Na]+ 163.07294 136.5
[M-H]- 139.07644 132.4
[M+NH4]+ 158.11754 146.1
[M+K]+ 179.04688 138.4
[M+H-H2O]+ 123.08098 121.2
[M+HCOO]- 185.08192 150.5
[M+CH3COO]- 199.09757 176.3
[M+Na-2H]- 161.05839 134.8
[M]+ 140.08317 138.9
[M]- 140.08427 138.9
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

No patent data available for this compound.