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]+ 249.086986 158.0
[M+Na]+ 271.068928 165.8
[M-H]- 247.072434 159.8
[M+NH4]+ 266.113533 172.4
[M+K]+ 287.042868 163.5
[M+H-H2O]+ 231.076970 144.9
[M+HCOO]- 293.077911 176.8
[M+CH3COO]- 307.093561 202.0
[M+Na-2H]- 269.054376 160.6
[M]+ 248.07916142 154.0
[M]- 248.08025858 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.