CID 15430234

58948-98-4

Structural Information

Molecular Formula
C3H3NO2
SMILES
[C-]#[N+]CC(=O)O
InChI
InChI=1S/C3H3NO2/c1-4-2-3(5)6/h2H2,(H,5,6)
InChIKey
CFCNTIFLYGKEIO-UHFFFAOYSA-N
Compound name
2-isocyanoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

1150
Patents

85.01638 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 86.023656 117.4
[M+Na]+ 108.00560 127.1
[M-H]- 84.009104 116.4
[M+NH4]+ 103.05020 137.5
[M+K]+ 123.97954 122.2
[M+H-H2O]+ 68.013640 111.9
[M+HCOO]- 130.01458 136.3
[M+CH3COO]- 144.03023 165.7
[M+Na-2H]- 105.99105 124.8
[M]+ 85.015831 109.1
[M]- 85.016929 109.1
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