CID 3074490

2h-tetrazole-2-ethanamine, 5-(4-bromophenyl)-n,n-diethyl-, monohydrochloride

Structural Information

Molecular Formula

C₁₃H₁₈BrN₅

SMILES

CCN(CC)CCN1N=C(N=N1)C2=CC=C(C=C2)Br

InChI

InChI=1S/C13H18BrN5/c1-3-18(4-2)9-10-19-16-13(15-17-19)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10H2,1-2H3

InChIKey

JMCGNWWWDRGDSW-UHFFFAOYSA-N

Compound name

2-[5-(4-bromophenyl)tetrazol-2-yl]-N,N-diethylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 323.07455 Da
Monoisotopic Mass: 3.2
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]+	324.081826	164.3
[M+Na]+	346.063768	175.4
[M-H]-	322.067274	169.8
[M+NH4]+	341.108373	179.5
[M+K]+	362.037708	164.1
[M+H-H2O]+	306.071810	160.5
[M+HCOO]-	368.072751	183.8
[M+CH3COO]-	382.088401	209.0
[M+Na-2H]-	344.049216	169.9
[M]+	323.07400142	185.6
[M]-	323.07509858	185.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.