CID 544657

42836-66-8

Structural Information

Molecular Formula
C7H12O2
SMILES
CC1(CCC1C(=O)O)C
InChI
InChI=1S/C7H12O2/c1-7(2)4-3-5(7)6(8)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKey
WZUBYJLFSCGSNR-UHFFFAOYSA-N
Compound name
2,2-dimethylcyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

128.08372 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 126.3
[M+Na]+ 151.07294 132.8
[M-H]- 127.07644 129.2
[M+NH4]+ 146.11754 143.4
[M+K]+ 167.04688 135.2
[M+H-H2O]+ 111.08098 118.4
[M+HCOO]- 173.08192 146.3
[M+CH3COO]- 187.09757 173.8
[M+Na-2H]- 149.05839 131.3
[M]+ 128.08317 134.1
[M]- 128.08427 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