CID 11768668

2-cyano-3,3-dimethylbutanoic acid

Structural Information

Molecular Formula
C7H11NO2
SMILES
CC(C)(C)C(C#N)C(=O)O
InChI
InChI=1S/C7H11NO2/c1-7(2,3)5(4-8)6(9)10/h5H,1-3H3,(H,9,10)
InChIKey
ZRDVHVJLNSJTOE-UHFFFAOYSA-N
Compound name
2-cyano-3,3-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

272
Patents

141.07898 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.08626 132.6
[M+Na]+ 164.06820 141.0
[M-H]- 140.07170 132.6
[M+NH4]+ 159.11280 151.6
[M+K]+ 180.04214 141.2
[M+H-H2O]+ 124.07624 122.3
[M+HCOO]- 186.07718 148.8
[M+CH3COO]- 200.09283 186.2
[M+Na-2H]- 162.05365 136.6
[M]+ 141.07843 127.7
[M]- 141.07953 127.7
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