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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.08183 164.3
[M+Na]+ 346.06377 175.4
[M-H]- 322.06727 169.8
[M+NH4]+ 341.10837 179.5
[M+K]+ 362.03771 164.1
[M+H-H2O]+ 306.07181 160.5
[M+HCOO]- 368.07275 183.8
[M+CH3COO]- 382.08840 209.0
[M+Na-2H]- 344.04922 169.9
[M]+ 323.07400 185.6
[M]- 323.07510 185.6
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.