CID 3000927

Uc 82

Structural Information

Molecular Formula
C17H18ClNOS2
SMILES
CC1=C(C=CS1)C(=S)NC2=CC(=C(C=C2)Cl)OCC=C(C)C
InChI
InChI=1S/C17H18ClNOS2/c1-11(2)6-8-20-16-10-13(4-5-15(16)18)19-17(21)14-7-9-22-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,21)
InChIKey
ORTIQSICVORWBJ-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-methylthiophene-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

199
Patents

351.05185 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.05913 180.6
[M+Na]+ 374.04107 188.8
[M-H]- 350.04457 187.5
[M+NH4]+ 369.08567 197.3
[M+K]+ 390.01501 181.0
[M+H-H2O]+ 334.04911 175.1
[M+HCOO]- 396.05005 188.9
[M+CH3COO]- 410.06570 211.4
[M+Na-2H]- 372.02652 176.1
[M]+ 351.05130 186.0
[M]- 351.05240 186.0
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