CID 5468799

Uc40

Structural Information

Molecular Formula
C16H16ClNS3
SMILES
C/C=C/CSC1=C(C=CC(=C1)NC(=S)C2=C(SC=C2)C)Cl
InChI
InChI=1S/C16H16ClNS3/c1-3-4-8-21-15-10-12(5-6-14(15)17)18-16(19)13-7-9-20-11(13)2/h3-7,9-10H,8H2,1-2H3,(H,18,19)/b4-3+
InChIKey
NLFLVHAFOCGXJG-ONEGZZNKSA-N
Compound name
N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

10
Patents

353.01334 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.02062 177.4
[M+Na]+ 376.00256 186.5
[M-H]- 352.00606 183.5
[M+NH4]+ 371.04716 194.0
[M+K]+ 391.97650 176.3
[M+H-H2O]+ 336.01060 172.3
[M+HCOO]- 398.01154 180.9
[M+CH3COO]- 412.02719 210.6
[M+Na-2H]- 373.98801 173.5
[M]+ 353.01279 180.8
[M]- 353.01389 180.8
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