CID 7755

3-methylvaleric acid

Structural Information

Molecular Formula
C6H12O2
SMILES
CCC(C)CC(=O)O
InChI
InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey
IGIDLTISMCAULB-UHFFFAOYSA-N
Compound name
3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

11
References

7160
Patents

116.08373 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.09101 124.6
[M+Na]+ 139.07295 131.3
[M-H]- 115.07645 123.7
[M+NH4]+ 134.11755 146.6
[M+K]+ 155.04689 131.4
[M+H-H2O]+ 99.080990 120.6
[M+HCOO]- 161.08193 145.6
[M+CH3COO]- 175.09758 169.2
[M+Na-2H]- 137.05840 128.7
[M]+ 116.08318 124.9
[M]- 116.08428 124.9
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