CID 3000926

Uc-781

Structural Information

Molecular Formula
C17H18ClNO2S
SMILES
CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)OCC=C(C)C
InChI
InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)
InChIKey
YZHIXLCGPOTQNB-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

86
References

960
Patents

335.07468 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.08196 180.5
[M+Na]+ 358.06390 188.7
[M-H]- 334.06740 188.5
[M+NH4]+ 353.10850 196.4
[M+K]+ 374.03784 183.5
[M+H-H2O]+ 318.07194 174.6
[M+HCOO]- 380.07288 193.9
[M+CH3COO]- 394.08853 209.4
[M+Na-2H]- 356.04935 178.0
[M]+ 335.07413 186.9
[M]- 335.07523 186.9
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

patents stripe