CID 6917491

139372-09-1

Structural Information

Molecular Formula
C5H7NO2
SMILES
COC(=O)NCC#C
InChI
InChI=1S/C5H7NO2/c1-3-4-6-5(7)8-2/h1H,4H2,2H3,(H,6,7)
InChIKey
TVXCRKVVJMSNLG-UHFFFAOYSA-N
Compound name
methyl N-prop-2-ynylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

113.047676 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.054952 121.2
[M+Na]+ 136.036894 130.4
[M-H]- 112.040400 121.2
[M+NH4]+ 131.081499 141.3
[M+K]+ 152.010834 130.1
[M+H-H2O]+ 96.044936 110.6
[M+HCOO]- 158.045877 140.3
[M+CH3COO]- 172.061527 179.1
[M+Na-2H]- 134.022342 127.0
[M]+ 113.04712742 116.7
[M]- 113.04822458 116.7
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