CID 1005732

4-bromobenzyl 4-ethyl-5-(4-pyridinyl)-4h-1,2,4-triazol-3-yl sulfide

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

374.02008 Da
Monoisotopic Mass

3.3
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

literature stripe

Patent stripe

patents stripe