CID 18941571

4-cyano-2-methylbutanoic acid

Structural Information

Molecular Formula
C6H9NO2
SMILES
CC(CCC#N)C(=O)O
InChI
InChI=1S/C6H9NO2/c1-5(6(8)9)3-2-4-7/h5H,2-3H2,1H3,(H,8,9)
InChIKey
REJFSMLCTZUOJC-UHFFFAOYSA-N
Compound name
4-cyano-2-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

127.06333 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.07061 125.8
[M+Na]+ 150.05255 134.3
[M-H]- 126.05605 125.6
[M+NH4]+ 145.09715 145.2
[M+K]+ 166.02649 134.1
[M+H-H2O]+ 110.06059 115.0
[M+HCOO]- 172.06153 143.7
[M+CH3COO]- 186.07718 183.8
[M+Na-2H]- 148.03800 130.0
[M]+ 127.06278 121.2
[M]- 127.06388 121.2
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