CID 3517202

2-{[4-amino-5-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(4-chloro-2-methylphenyl)acetamide

Structural Information

Molecular Formula
C18H18ClN5OS
SMILES
CC1=CC=C(C=C1)C2=NN=C(N2N)SCC(=O)NC3=C(C=C(C=C3)Cl)C
InChI
InChI=1S/C18H18ClN5OS/c1-11-3-5-13(6-4-11)17-22-23-18(24(17)20)26-10-16(25)21-15-8-7-14(19)9-12(15)2/h3-9H,10,20H2,1-2H3,(H,21,25)
InChIKey
DWYPOBWRLJZWPW-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.09207 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.09935 190.3
[M+Na]+ 410.08129 200.3
[M-H]- 386.08479 197.0
[M+NH4]+ 405.12589 200.8
[M+K]+ 426.05523 192.2
[M+H-H2O]+ 370.08933 181.1
[M+HCOO]- 432.09027 202.8
[M+CH3COO]- 446.10592 200.0
[M+Na-2H]- 408.06674 188.6
[M]+ 387.09152 194.7
[M]- 387.09262 194.7
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.