CID 3001549

165549-94-0

Structural Information

Molecular Formula
C13H14ClNO2S
SMILES
CC(C)OC(=S)NC1=CC(=C(C=C1)Cl)OCC#C
InChI
InChI=1S/C13H14ClNO2S/c1-4-7-16-12-8-10(5-6-11(12)14)15-13(18)17-9(2)3/h1,5-6,8-9H,7H2,2-3H3,(H,15,18)
InChIKey
ZKJPSDGMTGNTBD-UHFFFAOYSA-N
Compound name
O-propan-2-yl N-(4-chloro-3-prop-2-ynoxyphenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.04337 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.05065 165.5
[M+Na]+ 306.03259 175.5
[M-H]- 282.03609 168.4
[M+NH4]+ 301.07719 181.1
[M+K]+ 322.00653 170.1
[M+H-H2O]+ 266.04063 154.5
[M+HCOO]- 328.04157 173.8
[M+CH3COO]- 342.05722 206.0
[M+Na-2H]- 304.01804 164.3
[M]+ 283.04282 165.2
[M]- 283.04392 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

literature stripe

Patent stripe

No patent data available for this compound.