CID 82416968

2-(3-cyanocyclopentyl)acetic acid

Structural Information

Molecular Formula
C8H11NO2
SMILES
C1CC(CC1CC(=O)O)C#N
InChI
InChI=1S/C8H11NO2/c9-5-7-2-1-6(3-7)4-8(10)11/h6-7H,1-4H2,(H,10,11)
InChIKey
HHTWDCOTFGRATD-UHFFFAOYSA-N
Compound name
2-(3-cyanocyclopentyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

153.07898 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.08626 133.5
[M+Na]+ 176.06820 142.1
[M-H]- 152.07170 135.5
[M+NH4]+ 171.11280 153.4
[M+K]+ 192.04214 139.6
[M+H-H2O]+ 136.07624 122.1
[M+HCOO]- 198.07718 151.1
[M+CH3COO]- 212.09283 185.9
[M+Na-2H]- 174.05365 135.8
[M]+ 153.07843 126.2
[M]- 153.07953 126.2
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

No patent data available for this compound.