CID 29007

18278-43-8

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 151.4
[M+Na]+ 258.07368 160.1
[M-H]- 234.07718 153.2
[M+NH4]+ 253.11828 166.8
[M+K]+ 274.04762 157.6
[M+H-H2O]+ 218.08172 138.6
[M+HCOO]- 280.08266 170.2
[M+CH3COO]- 294.09831 198.6
[M+Na-2H]- 256.05913 155.3
[M]+ 235.08391 149.6
[M]- 235.08501 149.6
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.