CID 1997430

587013-20-5

Structural Information

Molecular Formula
C16H15BrN4S
SMILES
CCN1C(=NN=C1SCC2=CC(=CC=C2)Br)C3=CC=CC=N3
InChI
InChI=1S/C16H15BrN4S/c1-2-21-15(14-8-3-4-9-18-14)19-20-16(21)22-11-12-6-5-7-13(17)10-12/h3-10H,2,11H2,1H3
InChIKey
HKMNPRUZEWRESI-UHFFFAOYSA-N
Compound name
2-[5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.02008 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.02736 167.1
[M+Na]+ 397.00930 181.1
[M-H]- 373.01280 175.3
[M+NH4]+ 392.05390 181.1
[M+K]+ 412.98324 167.3
[M+H-H2O]+ 357.01734 165.2
[M+HCOO]- 419.01828 181.6
[M+CH3COO]- 433.03393 180.4
[M+Na-2H]- 394.99475 170.7
[M]+ 374.01953 189.4
[M]- 374.02063 189.4
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.