CID 255338

2-cyano-3-methylbutanoic acid

Structural Information

Molecular Formula
C6H9NO2
SMILES
CC(C)C(C#N)C(=O)O
InChI
InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)
InChIKey
HAGRVRKSGQTFKQ-UHFFFAOYSA-N
Compound name
2-cyano-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

127.06333 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.07061 126.8
[M+Na]+ 150.05255 135.1
[M-H]- 126.05605 126.7
[M+NH4]+ 145.09715 146.1
[M+K]+ 166.02649 135.4
[M+H-H2O]+ 110.06059 116.1
[M+HCOO]- 172.06153 143.8
[M+CH3COO]- 186.07718 184.6
[M+Na-2H]- 148.03800 129.8
[M]+ 127.06278 121.6
[M]- 127.06388 121.6
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