CID 20550473

3-cyclopropylbutanoic acid

Structural Information

Molecular Formula
C7H12O2
SMILES
CC(CC(=O)O)C1CC1
InChI
InChI=1S/C7H12O2/c1-5(4-7(8)9)6-2-3-6/h5-6H,2-4H2,1H3,(H,8,9)
InChIKey
UGFAKPKHHOAZHY-UHFFFAOYSA-N
Compound name
3-cyclopropylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
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 126.0
[M+Na]+ 151.07294 134.2
[M-H]- 127.07644 129.4
[M+NH4]+ 146.11754 142.5
[M+K]+ 167.04688 132.6
[M+H-H2O]+ 111.08098 120.7
[M+HCOO]- 173.08192 147.1
[M+CH3COO]- 187.09757 174.4
[M+Na-2H]- 149.05839 130.4
[M]+ 128.08317 128.0
[M]- 128.08427 128.0
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