CID 24839722

Isonitrinic acid f

Structural Information

Molecular Formula
C9H13NO2
SMILES
[C-]#[N+]C1CCC(C1)CCC(=O)O
InChI
InChI=1S/C9H13NO2/c1-10-8-4-2-7(6-8)3-5-9(11)12/h7-8H,2-6H2,(H,11,12)
InChIKey
HKRXZYVRWPLHPW-UHFFFAOYSA-N
Compound name
3-(3-isocyanocyclopentyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

167.09464 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.101916 143.7
[M+Na]+ 190.083858 151.4
[M-H]- 166.087364 144.2
[M+NH4]+ 185.128463 162.1
[M+K]+ 206.057798 143.6
[M+H-H2O]+ 150.091900 136.6
[M+HCOO]- 212.092841 160.0
[M+CH3COO]- 226.108491 179.6
[M+Na-2H]- 188.069306 146.2
[M]+ 167.09409142 133.2
[M]- 167.09518858 133.2
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

patents stripe