CID 3057332

Wv 662

Structural Information

Molecular Formula
C18H24BrN3
SMILES
CCN(CC)CCN(CC1=CC=CC=C1Br)C2=CC=CC=N2
InChI
InChI=1S/C18H24BrN3/c1-3-21(4-2)13-14-22(18-11-7-8-12-20-18)15-16-9-5-6-10-17(16)19/h5-12H,3-4,13-15H2,1-2H3
InChIKey
YJGZDXJYHOXVGJ-UHFFFAOYSA-N
Compound name
N'-[(2-bromophenyl)methyl]-N,N-diethyl-N'-pyridin-2-ylethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.11536 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.12264 179.7
[M+Na]+ 384.10458 186.8
[M-H]- 360.10808 188.8
[M+NH4]+ 379.14918 195.1
[M+K]+ 400.07852 175.6
[M+H-H2O]+ 344.11262 175.5
[M+HCOO]- 406.11356 201.6
[M+CH3COO]- 420.12921 221.9
[M+Na-2H]- 382.09003 185.0
[M]+ 361.11481 200.4
[M]- 361.11591 200.4
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

patents stripe