CID 932823

618427-48-8

Structural Information

Molecular Formula
C19H17N5S
SMILES
CCN1C(=NN=C1SCC2=CC=CC3=CC=CC=C32)C4=NC=CN=C4
InChI
InChI=1S/C19H17N5S/c1-2-24-18(17-12-20-10-11-21-17)22-23-19(24)25-13-15-8-5-7-14-6-3-4-9-16(14)15/h3-12H,2,13H2,1H3
InChIKey
ZXUSTVLMAHMBTB-UHFFFAOYSA-N
Compound name
2-[4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyrazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.12045 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.12773 181.3
[M+Na]+ 370.10967 193.4
[M-H]- 346.11317 186.4
[M+NH4]+ 365.15427 191.3
[M+K]+ 386.08361 184.7
[M+H-H2O]+ 330.11771 170.4
[M+HCOO]- 392.11865 195.9
[M+CH3COO]- 406.13430 191.5
[M+Na-2H]- 368.09512 184.8
[M]+ 347.11990 186.2
[M]- 347.12100 186.2
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.