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

53
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 130.9
[M+Na]+ 164.06820 138.8
[M-H]- 140.07170 130.6
[M+NH4]+ 159.11280 149.7
[M+K]+ 180.04214 138.8
[M+H-H2O]+ 124.07624 120.0
[M+HCOO]- 186.07718 147.6
[M+CH3COO]- 200.09283 187.3
[M+Na-2H]- 162.05365 133.4
[M]+ 141.07843 126.0
[M]- 141.07953 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