CID 3000931

178870-51-4

Structural Information

Molecular Formula
C15H12ClNO2S
SMILES
CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)OCC#C
InChI
InChI=1S/C15H12ClNO2S/c1-3-7-19-14-9-11(4-5-13(14)16)17-15(20)12-6-8-18-10(12)2/h1,4-6,8-9H,7H2,2H3,(H,17,20)
InChIKey
CMIBSTODLGTJJH-UHFFFAOYSA-N
Compound name
N-(4-chloro-3-prop-2-ynoxyphenyl)-2-methylfuran-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

305.02774 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.03502 175.2
[M+Na]+ 328.01696 187.5
[M-H]- 304.02046 181.3
[M+NH4]+ 323.06156 190.4
[M+K]+ 343.99090 180.9
[M+H-H2O]+ 288.02500 163.5
[M+HCOO]- 350.02594 185.0
[M+CH3COO]- 364.04159 208.2
[M+Na-2H]- 326.00241 173.8
[M]+ 305.02719 175.5
[M]- 305.02829 175.5
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.