CID 29874

19961-91-2

Structural Information

Molecular Formula
C12H12N2O4
SMILES
CNC(=O)OC1=CC=CC(=C1)NC(=O)OCC#C
InChI
InChI=1S/C12H12N2O4/c1-3-7-17-12(16)14-9-5-4-6-10(8-9)18-11(15)13-2/h1,4-6,8H,7H2,2H3,(H,13,15)(H,14,16)
InChIKey
HBHBCFNTVTYFCY-UHFFFAOYSA-N
Compound name
[3-(prop-2-ynoxycarbonylamino)phenyl] N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.07971 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.08699 158.0
[M+Na]+ 271.06893 165.8
[M-H]- 247.07243 159.8
[M+NH4]+ 266.11353 172.4
[M+K]+ 287.04287 163.5
[M+H-H2O]+ 231.07697 144.9
[M+HCOO]- 293.07791 176.8
[M+CH3COO]- 307.09356 202.0
[M+Na-2H]- 269.05438 160.6
[M]+ 248.07916 154.0
[M]- 248.08026 154.0
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.