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

28
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

literature stripe

Patent stripe

patents stripe