CID 27161357

O-(2,4-dichlorobenzyl) phenylthiocarbamate

Structural Information

Molecular Formula
C14H11Cl2NOS
SMILES
C1=CC=C(C=C1)NC(=S)OCC2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C14H11Cl2NOS/c15-11-7-6-10(13(16)8-11)9-18-14(19)17-12-4-2-1-3-5-12/h1-8H,9H2,(H,17,19)
InChIKey
XIFXBPOTBDTFRB-UHFFFAOYSA-N
Compound name
O-[(2,4-dichlorophenyl)methyl] N-phenylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.99384 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.00112 164.4
[M+Na]+ 333.98306 173.3
[M-H]- 309.98656 170.9
[M+NH4]+ 329.02766 180.9
[M+K]+ 349.95700 166.1
[M+H-H2O]+ 293.99110 159.1
[M+HCOO]- 355.99204 174.5
[M+CH3COO]- 370.00769 201.6
[M+Na-2H]- 331.96851 166.3
[M]+ 310.99329 169.1
[M]- 310.99439 169.1
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.