CID 16073591

Chembl211530

Structural Information

Molecular Formula
C20H21ClN4OS
SMILES
CC1=CC(=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)C)Cl)C)C
InChI
InChI=1S/C20H21ClN4OS/c1-12-6-8-18(14(3)9-12)25-15(4)23-24-20(25)27-11-19(26)22-17-7-5-13(2)10-16(17)21/h5-10H,11H2,1-4H3,(H,22,26)
InChIKey
WNZNYEPPMNBMHP-UHFFFAOYSA-N
Compound name
N-(2-chloro-4-methylphenyl)-2-[[4-(2,4-dimethylphenyl)-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 195.5
[M+Na]+ 423.10168 206.3
[M-H]- 399.10518 202.7
[M+NH4]+ 418.14628 206.3
[M+K]+ 439.07562 198.2
[M+H-H2O]+ 383.10972 186.2
[M+HCOO]- 445.11066 206.7
[M+CH3COO]- 459.12631 205.4
[M+Na-2H]- 421.08713 192.0
[M]+ 400.11191 202.4
[M]- 400.11301 202.4
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.