CID 2940075

142529-77-9

Structural Information

Molecular Formula
C19H19N5O2S
SMILES
COC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CN=CC=C3
InChI
InChI=1S/C19H19N5O2S/c1-3-11-24-18(14-5-4-10-20-12-14)22-23-19(24)27-13-17(25)21-15-6-8-16(26-2)9-7-15/h3-10,12H,1,11,13H2,2H3,(H,21,25)
InChIKey
OQUVDOSZNKUQCX-UHFFFAOYSA-N
Compound name
N-(4-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

381.12595 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.133226 189.5
[M+Na]+ 404.115168 197.8
[M-H]- 380.118674 194.7
[M+NH4]+ 399.159773 197.9
[M+K]+ 420.089108 190.9
[M+H-H2O]+ 364.123210 178.8
[M+HCOO]- 426.124151 205.1
[M+CH3COO]- 440.139801 218.1
[M+Na-2H]- 402.100616 189.5
[M]+ 381.12540142 193.9
[M]- 381.12649858 193.9
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

patents stripe