CID 47003287

N-(3-chloro-4-cyanophenyl)(propan-2-yloxy)carbothioamide

Structural Information

Molecular Formula
C11H11ClN2OS
SMILES
CC(C)OC(=S)NC1=CC(=C(C=C1)C#N)Cl
InChI
InChI=1S/C11H11ClN2OS/c1-7(2)15-11(16)14-9-4-3-8(6-13)10(12)5-9/h3-5,7H,1-2H3,(H,14,16)
InChIKey
KQONCFCZEYDGPM-UHFFFAOYSA-N
Compound name
O-propan-2-yl N-(3-chloro-4-cyanophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.02806 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.03534 160.0
[M+Na]+ 277.01728 170.3
[M-H]- 253.02078 164.2
[M+NH4]+ 272.06188 176.8
[M+K]+ 292.99122 165.6
[M+H-H2O]+ 237.02532 148.7
[M+HCOO]- 299.02626 170.6
[M+CH3COO]- 313.04191 205.5
[M+Na-2H]- 275.00273 160.0
[M]+ 254.02751 158.6
[M]- 254.02861 158.6
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.