CID 1996230

587010-28-4

Structural Information

Molecular Formula
C19H19N5O2S
SMILES
COC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=N3
InChI
InChI=1S/C19H19N5O2S/c1-3-12-24-18(16-6-4-5-11-20-16)22-23-19(24)27-13-17(25)21-14-7-9-15(26-2)10-8-14/h3-11H,1,12-13H2,2H3,(H,21,25)
InChIKey
PAMDSLQCFPIZOZ-UHFFFAOYSA-N
Compound name
N-(4-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.12595 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.13323 189.5
[M+Na]+ 404.11517 197.8
[M-H]- 380.11867 194.7
[M+NH4]+ 399.15977 197.9
[M+K]+ 420.08911 190.9
[M+H-H2O]+ 364.12321 178.8
[M+HCOO]- 426.12415 205.1
[M+CH3COO]- 440.13980 218.1
[M+Na-2H]- 402.10062 189.5
[M]+ 381.12540 193.9
[M]- 381.12650 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

No patent data available for this compound.