CID 3001546

Uwh7gnx5dw

Structural Information

Molecular Formula
C15H22ClNO2S
SMILES
CC(C)OC(=S)NC1=CC(=C(C=C1)Cl)COC(C)(C)C
InChI
InChI=1S/C15H22ClNO2S/c1-10(2)19-14(20)17-12-6-7-13(16)11(8-12)9-18-15(3,4)5/h6-8,10H,9H2,1-5H3,(H,17,20)
InChIKey
LBUBMRCLAAWKGM-UHFFFAOYSA-N
Compound name
O-propan-2-yl N-[4-chloro-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.106 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11328 172.7
[M+Na]+ 338.09522 179.2
[M-H]- 314.09872 176.4
[M+NH4]+ 333.13982 189.0
[M+K]+ 354.06916 174.9
[M+H-H2O]+ 298.10326 167.3
[M+HCOO]- 360.10420 183.5
[M+CH3COO]- 374.11985 207.1
[M+Na-2H]- 336.08067 172.0
[M]+ 315.10545 179.1
[M]- 315.10655 179.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.