CID 1891845

618880-67-4

Structural Information

Molecular Formula
C19H17Cl2N3OS3
SMILES
CC1=CC(=C(C(=C1)Cl)NC(=O)CSC2=NN=C(S2)SCC3=CC=C(C=C3)Cl)C
InChI
InChI=1S/C19H17Cl2N3OS3/c1-11-7-12(2)17(15(21)8-11)22-16(25)10-27-19-24-23-18(28-19)26-9-13-3-5-14(20)6-4-13/h3-8H,9-10H2,1-2H3,(H,22,25)
InChIKey
IWCRFKPGCYXSBS-UHFFFAOYSA-N
Compound name
N-(2-chloro-4,6-dimethylphenyl)-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.9911 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.998376 197.8
[M+Na]+ 491.980318 208.1
[M-H]- 467.983824 204.6
[M+NH4]+ 487.024923 208.0
[M+K]+ 507.954258 197.7
[M+H-H2O]+ 451.988360 192.1
[M+HCOO]- 513.989301 195.5
[M+CH3COO]- 528.004951 206.0
[M+Na-2H]- 489.965766 194.1
[M]+ 468.99055142 204.5
[M]- 468.99164858 204.5
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.