CID 255342

2-cyano-4-methylpentanoic acid

Structural Information

Molecular Formula
C7H11NO2
SMILES
CC(C)CC(C#N)C(=O)O
InChI
InChI=1S/C7H11NO2/c1-5(2)3-6(4-8)7(9)10/h5-6H,3H2,1-2H3,(H,9,10)
InChIKey
JGUUYTTUQHBFMQ-UHFFFAOYSA-N
Compound name
2-cyano-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

141.07898 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.086256 130.9
[M+Na]+ 164.068198 138.8
[M-H]- 140.071704 130.6
[M+NH4]+ 159.112803 149.7
[M+K]+ 180.042138 138.8
[M+H-H2O]+ 124.076240 120.0
[M+HCOO]- 186.077181 147.6
[M+CH3COO]- 200.092831 187.3
[M+Na-2H]- 162.053646 133.4
[M]+ 141.07843142 126.0
[M]- 141.07952858 126.0
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