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

104
Patents

127.06333 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.070606 126.8
[M+Na]+ 150.052548 135.1
[M-H]- 126.056054 126.7
[M+NH4]+ 145.097153 146.1
[M+K]+ 166.026488 135.4
[M+H-H2O]+ 110.060590 116.1
[M+HCOO]- 172.061531 143.8
[M+CH3COO]- 186.077181 184.6
[M+Na-2H]- 148.037996 129.8
[M]+ 127.06278142 121.6
[M]- 127.06387858 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