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

59
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 127.6
[M+Na]+ 150.05255 136.5
[M-H]- 126.05605 127.6
[M+NH4]+ 145.09715 147.1
[M+K]+ 166.02649 136.5
[M+H-H2O]+ 110.06059 117.4
[M+HCOO]- 172.06153 145.0
[M+CH3COO]- 186.07718 183.3
[M+Na-2H]- 148.03800 133.3
[M]+ 127.06278 123.0
[M]- 127.06388 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