CID 18737279

27579-05-1

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

141.07898 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.08626 131.6
[M+Na]+ 164.06820 140.2
[M-H]- 140.07170 131.5
[M+NH4]+ 159.11280 150.6
[M+K]+ 180.04214 139.9
[M+H-H2O]+ 124.07624 121.2
[M+HCOO]- 186.07718 148.7
[M+CH3COO]- 200.09283 186.0
[M+Na-2H]- 162.05365 136.8
[M]+ 141.07843 127.4
[M]- 141.07953 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

No literature data available for this compound.

Patent stripe

patents stripe