CID 1071794

N-(2-methoxy-5-methylphenyl)-2-{[4-methyl-5-(pyridin-4-yl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetamide

Structural Information

Molecular Formula
C18H19N5O2S
SMILES
CC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN=C(N2C)C3=CC=NC=C3
InChI
InChI=1S/C18H19N5O2S/c1-12-4-5-15(25-3)14(10-12)20-16(24)11-26-18-22-21-17(23(18)2)13-6-8-19-9-7-13/h4-10H,11H2,1-3H3,(H,20,24)
InChIKey
ZOLCNKPBCBLPHS-UHFFFAOYSA-N
Compound name
N-(2-methoxy-5-methylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.12595 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.133226 186.7
[M+Na]+ 392.115168 196.0
[M-H]- 368.118674 192.4
[M+NH4]+ 387.159773 195.9
[M+K]+ 408.089108 189.8
[M+H-H2O]+ 352.123210 176.3
[M+HCOO]- 414.124151 202.3
[M+CH3COO]- 428.139801 196.4
[M+Na-2H]- 390.100616 186.4
[M]+ 369.12540142 191.9
[M]- 369.12649858 191.9
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.