CID 1997392

587012-06-4

Structural Information

Molecular Formula
C19H22N6OS
SMILES
CCC1=CC=CC(=C1NC(=O)CSC2=NN=C(N2CC)C3=NC=CN=C3)C
InChI
InChI=1S/C19H22N6OS/c1-4-14-8-6-7-13(3)17(14)22-16(26)12-27-19-24-23-18(25(19)5-2)15-11-20-9-10-21-15/h6-11H,4-5,12H2,1-3H3,(H,22,26)
InChIKey
OMAQGVACHUNXCF-UHFFFAOYSA-N
Compound name
N-(2-ethyl-6-methylphenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.1576 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.16488 191.6
[M+Na]+ 405.14682 200.8
[M-H]- 381.15032 195.9
[M+NH4]+ 400.19142 199.1
[M+K]+ 421.12076 193.5
[M+H-H2O]+ 365.15486 180.7
[M+HCOO]- 427.15580 205.4
[M+CH3COO]- 441.17145 200.4
[M+Na-2H]- 403.13227 190.7
[M]+ 382.15705 196.3
[M]- 382.15815 196.3
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.