CID 3040435

52174-12-6

Structural Information

Molecular Formula
C12H10N2O3
SMILES
CNC(=O)OC1=C(C=C(C=C1)C#N)OCC#C
InChI
InChI=1S/C12H10N2O3/c1-3-6-16-11-7-9(8-13)4-5-10(11)17-12(15)14-2/h1,4-5,7H,6H2,2H3,(H,14,15)
InChIKey
WDRMZRCPNGJCIL-UHFFFAOYSA-N
Compound name
(4-cyano-2-prop-2-ynoxyphenyl) N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.06914 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.076416 160.8
[M+Na]+ 253.058358 170.4
[M-H]- 229.061864 163.5
[M+NH4]+ 248.102963 172.3
[M+K]+ 269.032298 167.1
[M+H-H2O]+ 213.066400 145.8
[M+HCOO]- 275.067341 172.5
[M+CH3COO]- 289.082991 218.0
[M+Na-2H]- 251.043806 161.7
[M]+ 230.06859142 154.2
[M]- 230.06968858 154.2
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.