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]+ 348.127726 181.3
[M+Na]+ 370.109668 193.4
[M-H]- 346.113174 186.4
[M+NH4]+ 365.154273 191.3
[M+K]+ 386.083608 184.7
[M+H-H2O]+ 330.117710 170.4
[M+HCOO]- 392.118651 195.9
[M+CH3COO]- 406.134301 191.5
[M+Na-2H]- 368.095116 184.8
[M]+ 347.11990142 186.2
[M]- 347.12099858 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.