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]+ 236.091736 151.4
[M+Na]+ 258.073678 160.1
[M-H]- 234.077184 153.2
[M+NH4]+ 253.118283 166.8
[M+K]+ 274.047618 157.6
[M+H-H2O]+ 218.081720 138.6
[M+HCOO]- 280.082661 170.2
[M+CH3COO]- 294.098311 198.6
[M+Na-2H]- 256.059126 155.3
[M]+ 235.08391142 149.6
[M]- 235.08500858 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.