CID 3001554

165550-00-5

Structural Information

Molecular Formula
C14H18ClNO2S
SMILES
CC(C)OC(=S)NC1=CC(=C(C=C1)Cl)OCC(=C)C
InChI
InChI=1S/C14H18ClNO2S/c1-9(2)8-17-13-7-11(5-6-12(13)15)16-14(19)18-10(3)4/h5-7,10H,1,8H2,2-4H3,(H,16,19)
InChIKey
LOMVTCOKAXFOMA-UHFFFAOYSA-N
Compound name
O-propan-2-yl N-[4-chloro-3-(2-methylprop-2-enoxy)phenyl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

299.07468 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.08196 166.7
[M+Na]+ 322.06390 173.3
[M-H]- 298.06740 170.4
[M+NH4]+ 317.10850 183.3
[M+K]+ 338.03784 168.6
[M+H-H2O]+ 282.07194 161.3
[M+HCOO]- 344.07288 178.5
[M+CH3COO]- 358.08853 204.5
[M+Na-2H]- 320.04935 164.6
[M]+ 299.07413 172.1
[M]- 299.07523 172.1
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.