CID 2734780

Methyl 2-isocyanopropanoate

Structural Information

Molecular Formula
C5H7NO2
SMILES
CC(C(=O)OC)[N+]#[C-]
InChI
InChI=1S/C5H7NO2/c1-4(6-2)5(7)8-3/h4H,1,3H3
InChIKey
UFGJMIRODOAASM-UHFFFAOYSA-N
Compound name
methyl 2-isocyanopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

113.047676 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.054952 125.5
[M+Na]+ 136.036894 134.6
[M-H]- 112.040400 125.5
[M+NH4]+ 131.081499 145.2
[M+K]+ 152.010834 130.4
[M+H-H2O]+ 96.044936 119.5
[M+HCOO]- 158.045877 144.2
[M+CH3COO]- 172.061527 173.9
[M+Na-2H]- 134.022342 131.2
[M]+ 113.04712742 118.8
[M]- 113.04822458 118.8
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