CID 9898827

4-cyano-4-methylbutanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

5
References

11095
Patents

127.06333 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.070606 125.8
[M+Na]+ 150.052548 134.3
[M-H]- 126.056054 125.6
[M+NH4]+ 145.097153 145.2
[M+K]+ 166.026488 134.1
[M+H-H2O]+ 110.060590 115.0
[M+HCOO]- 172.061531 143.7
[M+CH3COO]- 186.077181 183.8
[M+Na-2H]- 148.037996 130.0
[M]+ 127.06278142 121.2
[M]- 127.06387858 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