CID 3140144

333331-41-2

Structural Information

Molecular Formula
C18H18ClN5OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C(=CC=C2)Cl)C)C3=CN=CC=C3
InChI
InChI=1S/C18H18ClN5OS/c1-3-24-17(13-6-5-9-20-10-13)22-23-18(24)26-11-16(25)21-15-8-4-7-14(19)12(15)2/h4-10H,3,11H2,1-2H3,(H,21,25)
InChIKey
LOFULYJTBCAKIH-UHFFFAOYSA-N
Compound name
N-(3-chloro-2-methylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.09207 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.09935 189.2
[M+Na]+ 410.08129 199.3
[M-H]- 386.08479 194.7
[M+NH4]+ 405.12589 198.7
[M+K]+ 426.05523 191.4
[M+H-H2O]+ 370.08933 179.1
[M+HCOO]- 432.09027 199.9
[M+CH3COO]- 446.10592 198.6
[M+Na-2H]- 408.06674 188.3
[M]+ 387.09152 195.0
[M]- 387.09262 195.0
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.