CID 20184475

Chebi:193084

Structural Information

Molecular Formula
C4H5NO2
SMILES
[C-]#[N+]CCC(=O)O
InChI
InChI=1S/C4H5NO2/c1-5-3-2-4(6)7/h2-3H2,(H,6,7)
InChIKey
ZNFCTGJLAOCPTM-UHFFFAOYSA-N
Compound name
3-isocyanopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

27
Patents

99.03203 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.03931 121.6
[M+Na]+ 122.02125 130.9
[M-H]- 98.024754 120.4
[M+NH4]+ 117.06585 141.2
[M+K]+ 137.99519 125.7
[M+H-H2O]+ 82.029290 115.9
[M+HCOO]- 144.03023 140.2
[M+CH3COO]- 158.04588 168.5
[M+Na-2H]- 120.00670 128.5
[M]+ 99.031481 113.6
[M]- 99.032579 113.6
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.