CID 207243

1-(2,4-dichlorophenoxy)-3-(2-propynyloxy)-2-propanol carbamate

Structural Information

Molecular Formula
C13H13Cl2NO4
SMILES
C#CCOCC(COC1=C(C=C(C=C1)Cl)Cl)OC(=O)N
InChI
InChI=1S/C13H13Cl2NO4/c1-2-5-18-7-10(20-13(16)17)8-19-12-4-3-9(14)6-11(12)15/h1,3-4,6,10H,5,7-8H2,(H2,16,17)
InChIKey
KNZYFZLPWGHBMH-UHFFFAOYSA-N
Compound name
[1-(2,4-dichlorophenoxy)-3-prop-2-ynoxypropan-2-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.02216 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.02944 164.5
[M+Na]+ 340.01138 174.8
[M-H]- 316.01488 165.8
[M+NH4]+ 335.05598 178.3
[M+K]+ 355.98532 169.1
[M+H-H2O]+ 300.01942 154.2
[M+HCOO]- 362.02036 173.4
[M+CH3COO]- 376.03601 210.3
[M+Na-2H]- 337.99683 164.7
[M]+ 317.02161 165.2
[M]- 317.02271 165.2
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.