CID 28031

2-propynyl carbamate

Structural Information

Molecular Formula
C4H5NO2
SMILES
C#CCOC(=O)N
InChI
InChI=1S/C4H5NO2/c1-2-3-7-4(5)6/h1H,3H2,(H2,5,6)
InChIKey
QVCOXWYMPCBIMH-UHFFFAOYSA-N
Compound name
prop-2-ynyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

669
Patents

99.03203 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.03931 117.7
[M+Na]+ 122.02125 127.3
[M-H]- 98.024754 117.3
[M+NH4]+ 117.06585 138.0
[M+K]+ 137.99519 126.9
[M+H-H2O]+ 82.029290 107.3
[M+HCOO]- 144.03023 136.6
[M+CH3COO]- 158.04588 176.4
[M+Na-2H]- 120.00670 123.0
[M]+ 99.031481 112.0
[M]- 99.032579 112.0
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