CID 1713080

2-[(3-{[2-(4-chloroanilino)-2-oxoethyl]sulfanyl}-1,2,4-thiadiazol-5-yl)sulfanyl]-n-(4-chlorophenyl)acetamide

Structural Information

Molecular Formula
C18H14Cl2N4O2S3
SMILES
C1=CC(=CC=C1NC(=O)CSC2=NSC(=N2)SCC(=O)NC3=CC=C(C=C3)Cl)Cl
InChI
InChI=1S/C18H14Cl2N4O2S3/c19-11-1-5-13(6-2-11)21-15(25)9-27-17-23-18(29-24-17)28-10-16(26)22-14-7-3-12(20)4-8-14/h1-8H,9-10H2,(H,21,25)(H,22,26)
InChIKey
JHDHFIPTMGJXPK-UHFFFAOYSA-N
Compound name
2-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.9656 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.97288 198.4
[M+Na]+ 506.95482 206.4
[M-H]- 482.95832 204.7
[M+NH4]+ 501.99942 207.0
[M+K]+ 522.92876 196.6
[M+H-H2O]+ 466.96286 192.5
[M+HCOO]- 528.96380 196.8
[M+CH3COO]- 542.97945 205.6
[M+Na-2H]- 504.94027 197.5
[M]+ 483.96505 203.6
[M]- 483.96615 203.6
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.