CID 53978148

1,3-dimethylcyclobutane-1-carboxylic acid

Structural Information

Molecular Formula
C7H12O2
SMILES
CC1CC(C1)(C)C(=O)O
InChI
InChI=1S/C7H12O2/c1-5-3-7(2,4-5)6(8)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKey
BUHKJHMRUNVSED-UHFFFAOYSA-N
Compound name
1,3-dimethylcyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
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

No literature data available for this compound.

Patent stripe

patents stripe