CID 3001013

O-isopropyl n-(3-but-2-enoxy-4-chloro-phenyl)carbamothioate

Structural Information

Molecular Formula
C14H18ClNO2S
SMILES
CC=CCOC1=C(C=CC(=C1)NC(=S)OC(C)C)Cl
InChI
InChI=1S/C14H18ClNO2S/c1-4-5-8-17-13-9-11(6-7-12(13)15)16-14(19)18-10(2)3/h4-7,9-10H,8H2,1-3H3,(H,16,19)
InChIKey
LBYJZZVZGAZWLU-UHFFFAOYSA-N
Compound name
O-propan-2-yl N-(3-but-2-enoxy-4-chlorophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

299.07468 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.08196 167.3
[M+Na]+ 322.06390 174.3
[M-H]- 298.06740 170.9
[M+NH4]+ 317.10850 184.1
[M+K]+ 338.03784 169.0
[M+H-H2O]+ 282.07194 161.7
[M+HCOO]- 344.07288 180.1
[M+CH3COO]- 358.08853 203.0
[M+Na-2H]- 320.04935 166.2
[M]+ 299.07413 173.1
[M]- 299.07523 173.1
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.