CID 215106

3,3-dimethylcyclobutanecarboxylic acid

Structural Information

Molecular Formula
C7H12O2
SMILES
CC1(CC(C1)C(=O)O)C
InChI
InChI=1S/C7H12O2/c1-7(2)3-5(4-7)6(8)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKey
UWOAWSLEKWLDNR-UHFFFAOYSA-N
Compound name
3,3-dimethylcyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

430
Patents

128.08372 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.090996 126.3
[M+Na]+ 151.072938 132.8
[M-H]- 127.076444 129.2
[M+NH4]+ 146.117543 143.4
[M+K]+ 167.046878 135.2
[M+H-H2O]+ 111.080980 118.4
[M+HCOO]- 173.081921 146.3
[M+CH3COO]- 187.097571 173.8
[M+Na-2H]- 149.058386 131.3
[M]+ 128.08317142 134.1
[M]- 128.08426858 134.1
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