CID 2728250

Maybridge1_006530

Structural Information

Molecular Formula

C₁₆H₁₈BrN₃OS

SMILES

CC1=CC(=C(C2=C1CCC2)OCC3=NNC(=S)N3CC=C)Br

InChI

InChI=1S/C16H18BrN3OS/c1-3-7-20-14(18-19-16(20)22)9-21-15-12-6-4-5-11(12)10(2)8-13(15)17/h3,8H,1,4-7,9H2,2H3,(H,19,22)

InChIKey

DZWBLASOPXXFIW-UHFFFAOYSA-N

Compound name

3-[(5-bromo-7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 379.0354 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	380.042676	175.0
[M+Na]+	402.024618	189.5
[M-H]-	378.028124	181.6
[M+NH4]+	397.069223	192.8
[M+K]+	417.998558	175.4
[M+H-H2O]+	362.032660	175.2
[M+HCOO]-	424.033601	187.7
[M+CH3COO]-	438.049251	188.1
[M+Na-2H]-	400.010066	173.8
[M]+	379.03485142	196.8
[M]-	379.03594858	196.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.