CID 12477122

2-cyano-2-ethylbutanoic acid

Structural Information

Molecular Formula
C7H11NO2
SMILES
CCC(CC)(C#N)C(=O)O
InChI
InChI=1S/C7H11NO2/c1-3-7(4-2,5-8)6(9)10/h3-4H2,1-2H3,(H,9,10)
InChIKey
UXZGCSZDLSBANM-UHFFFAOYSA-N
Compound name
2-cyano-2-ethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

141.07898 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.086256 131.6
[M+Na]+ 164.068198 140.2
[M-H]- 140.071704 131.5
[M+NH4]+ 159.112803 150.6
[M+K]+ 180.042138 139.9
[M+H-H2O]+ 124.076240 121.2
[M+HCOO]- 186.077181 148.7
[M+CH3COO]- 200.092831 186.0
[M+Na-2H]- 162.053646 136.8
[M]+ 141.07843142 127.4
[M]- 141.07952858 127.4
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