CID 201314

Bromothen hydrochloride

Structural Information

Molecular Formula
C14H18BrN3S
SMILES
CN(CCN(C)C1=CC=CC=N1)CC2=CC=C(S2)Br
InChI
InChI=1S/C14H18BrN3S/c1-17(11-12-6-7-13(15)19-12)9-10-18(2)14-5-3-4-8-16-14/h3-8H,9-11H2,1-2H3
InChIKey
PHSRLIJLGNNJDM-UHFFFAOYSA-N
Compound name
N-[(5-bromothiophen-2-yl)methyl]-N,N'-dimethyl-N'-pyridin-2-ylethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.04047 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.047746 164.2
[M+Na]+ 362.029688 174.2
[M-H]- 338.033194 174.7
[M+NH4]+ 357.074293 183.4
[M+K]+ 378.003628 163.2
[M+H-H2O]+ 322.037730 161.6
[M+HCOO]- 384.038671 183.7
[M+CH3COO]- 398.054321 214.1
[M+Na-2H]- 360.015136 167.5
[M]+ 339.03992142 186.8
[M]- 339.04101858 186.8
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.