CID 22715210

3-cyano-2,2-dimethylpropanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
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 126.3
[M+Na]+ 150.05255 135.2
[M+NH4]+ 145.09715 129.8
[M+K]+ 166.02649 128.8
[M-H]- 126.05605 117.3
[M+Na-2H]- 148.03800 127.1
[M]+ 127.06278 123.9
[M]- 127.06388 123.9
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