CID 16073616

Chembl211305

Structural Information

Molecular Formula
C23H21ClN4OS
SMILES
CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C3=C(C=CC4=CC=CC=C43)C)C)Cl
InChI
InChI=1S/C23H21ClN4OS/c1-14-8-11-20(19(24)12-14)25-21(29)13-30-23-27-26-16(3)28(23)22-15(2)9-10-17-6-4-5-7-18(17)22/h4-12H,13H2,1-3H3,(H,25,29)
InChIKey
LGHJXXRQDUSLPJ-UHFFFAOYSA-N
Compound name
N-(2-chloro-4-methylphenyl)-2-[[5-methyl-4-(2-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.11246 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.11974 204.9
[M+Na]+ 459.10168 216.6
[M-H]- 435.10518 212.9
[M+NH4]+ 454.14628 215.0
[M+K]+ 475.07562 207.5
[M+H-H2O]+ 419.10972 195.2
[M+HCOO]- 481.11066 216.3
[M+CH3COO]- 495.12631 214.4
[M+Na-2H]- 457.08713 204.0
[M]+ 436.11191 213.2
[M]- 436.11301 213.2
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.