CID 3691809

618427-44-4

Structural Information

Molecular Formula
C15H14BrN5S
SMILES
CCN1C(=NN=C1SCC2=CC=C(C=C2)Br)C3=NC=CN=C3
InChI
InChI=1S/C15H14BrN5S/c1-2-21-14(13-9-17-7-8-18-13)19-20-15(21)22-10-11-3-5-12(16)6-4-11/h3-9H,2,10H2,1H3
InChIKey
NQROAQJJFSIVJN-UHFFFAOYSA-N
Compound name
2-[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyrazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.01532 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.02260 165.1
[M+Na]+ 398.00454 179.6
[M-H]- 374.00804 172.3
[M+NH4]+ 393.04914 177.9
[M+K]+ 413.97848 165.7
[M+H-H2O]+ 358.01258 163.0
[M+HCOO]- 420.01352 178.7
[M+CH3COO]- 434.02917 178.2
[M+Na-2H]- 395.98999 169.3
[M]+ 375.01477 187.4
[M]- 375.01587 187.4
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.