CID 114028

Win 2876, hydrochloride salt

Structural Information

Molecular Formula
C14H18BrN3S
SMILES
CN(C)CCN(CC1=C(SC=C1)Br)C2=CC=CC=N2
InChI
InChI=1S/C14H18BrN3S/c1-17(2)8-9-18(13-5-3-4-7-16-13)11-12-6-10-19-14(12)15/h3-7,10H,8-9,11H2,1-2H3
InChIKey
PVLFCUBTDKIOMG-UHFFFAOYSA-N
Compound name
N'-[(2-bromothiophen-3-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

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.04775 164.2
[M+Na]+ 362.02969 174.2
[M-H]- 338.03319 174.7
[M+NH4]+ 357.07429 183.4
[M+K]+ 378.00363 163.2
[M+H-H2O]+ 322.03773 161.6
[M+HCOO]- 384.03867 183.7
[M+CH3COO]- 398.05432 214.1
[M+Na-2H]- 360.01514 167.5
[M]+ 339.03992 186.8
[M]- 339.04102 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.