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]+ 469.99838 197.8
[M+Na]+ 491.98032 208.1
[M-H]- 467.98382 204.6
[M+NH4]+ 487.02492 208.0
[M+K]+ 507.95426 197.7
[M+H-H2O]+ 451.98836 192.1
[M+HCOO]- 513.98930 195.5
[M+CH3COO]- 528.00495 206.0
[M+Na-2H]- 489.96577 194.1
[M]+ 468.99055 204.5
[M]- 468.99165 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.