CID 16073586

Chembl215720

Structural Information

Molecular Formula
C20H21ClN4OS
SMILES
CCC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)C)Cl)C
InChI
InChI=1S/C20H21ClN4OS/c1-4-15-6-8-16(9-7-15)25-14(3)23-24-20(25)27-12-19(26)22-18-10-5-13(2)11-17(18)21/h5-11H,4,12H2,1-3H3,(H,22,26)
InChIKey
KGOPSHJAWOQJMJ-UHFFFAOYSA-N
Compound name
N-(2-chloro-4-methylphenyl)-2-[[4-(4-ethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.11246 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.11974 195.0
[M+Na]+ 423.10168 205.0
[M-H]- 399.10518 201.8
[M+NH4]+ 418.14628 205.5
[M+K]+ 439.07562 196.9
[M+H-H2O]+ 383.10972 185.5
[M+HCOO]- 445.11066 206.3
[M+CH3COO]- 459.12631 204.6
[M+Na-2H]- 421.08713 192.3
[M]+ 400.11191 201.5
[M]- 400.11301 201.5
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

No patent data available for this compound.