CID 55299918

3-cyano-3,3-dimethylpropanoic acid

Structural Information

Molecular Formula
C6H9NO2
SMILES
CC(C)(CC(=O)O)C#N
InChI
InChI=1S/C6H9NO2/c1-6(2,4-7)3-5(8)9/h3H2,1-2H3,(H,8,9)
InChIKey
FXIFRFRKBIJVGN-UHFFFAOYSA-N
Compound name
3-cyano-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
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 127.6
[M+Na]+ 150.052548 136.5
[M-H]- 126.056054 127.6
[M+NH4]+ 145.097153 147.1
[M+K]+ 166.026488 136.5
[M+H-H2O]+ 110.060590 117.4
[M+HCOO]- 172.061531 145.0
[M+CH3COO]- 186.077181 183.3
[M+Na-2H]- 148.037996 133.3
[M]+ 127.06278142 123.0
[M]- 127.06387858 123.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe