CID 29007

Hercules 9908

Structural Information

Molecular Formula
C12H13NO4
SMILES
CNC(=O)OC1=CC=CC(=C1)OCOCC#C
InChI
InChI=1S/C12H13NO4/c1-3-7-15-9-16-10-5-4-6-11(8-10)17-12(14)13-2/h1,4-6,8H,7,9H2,2H3,(H,13,14)
InChIKey
RZSKBLLMNZPTPM-UHFFFAOYSA-N
Compound name
[3-(prop-2-ynoxymethoxy)phenyl] N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.08446 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09174 152.0
[M+Na]+ 258.07368 162.2
[M+NH4]+ 253.11828 154.9
[M+K]+ 274.04762 153.9
[M-H]- 234.07718 144.8
[M+Na-2H]- 256.05913 154.1
[M]+ 235.08391 150.3
[M]- 235.08501 150.3
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.