CID 31520

22791-25-9

Structural Information

Molecular Formula
C13H13NO4
SMILES
CC1(OC2=C(O1)C(=CC=C2)OC(=O)NCC#C)C
InChI
InChI=1S/C13H13NO4/c1-4-8-14-12(15)16-9-6-5-7-10-11(9)18-13(2,3)17-10/h1,5-7H,8H2,2-3H3,(H,14,15)
InChIKey
ZMJFTKTUGISURY-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-1,3-benzodioxol-4-yl) N-prop-2-ynylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.08446 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.09174 153.6
[M+Na]+ 270.07368 164.0
[M+NH4]+ 265.11828 158.3
[M+K]+ 286.04762 156.4
[M-H]- 246.07718 148.7
[M+Na-2H]- 268.05913 154.7
[M]+ 247.08391 152.8
[M]- 247.08501 152.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.