CID 1131999

Chembl379311

Structural Information

Molecular Formula
C18H17ClN4O2S
SMILES
CC1=NN=C(N1C2=CC=C(C=C2)OC)SCC(=O)NC3=CC=CC=C3Cl
InChI
InChI=1S/C18H17ClN4O2S/c1-12-21-22-18(23(12)13-7-9-14(25-2)10-8-13)26-11-17(24)20-16-6-4-3-5-15(16)19/h3-10H,11H2,1-2H3,(H,20,24)
InChIKey
MVTPWYJKPWXOJD-UHFFFAOYSA-N
Compound name
N-(2-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.07608 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.08336 188.6
[M+Na]+ 411.06530 198.4
[M-H]- 387.06880 195.5
[M+NH4]+ 406.10990 199.3
[M+K]+ 427.03924 191.4
[M+H-H2O]+ 371.07334 179.1
[M+HCOO]- 433.07428 200.9
[M+CH3COO]- 447.08993 198.6
[M+Na-2H]- 409.05075 187.9
[M]+ 388.07553 195.4
[M]- 388.07663 195.4
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.