CID 3066131

Brn 0625183

Structural Information

Molecular Formula
C18H25BrN4
SMILES
CCN(CC)CCN(CC1=CC=C(C=C1)Br)C2=NC=NC(=C2)C
InChI
InChI=1S/C18H25BrN4/c1-4-22(5-2)10-11-23(18-12-15(3)20-14-21-18)13-16-6-8-17(19)9-7-16/h6-9,12,14H,4-5,10-11,13H2,1-3H3
InChIKey
SLIYYFPXKZQDOB-UHFFFAOYSA-N
Compound name
N'-[(4-bromophenyl)methyl]-N,N-diethyl-N'-(6-methylpyrimidin-4-yl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.12625 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.13353 182.1
[M+Na]+ 399.11547 190.0
[M-H]- 375.11897 190.3
[M+NH4]+ 394.16007 196.0
[M+K]+ 415.08941 178.6
[M+H-H2O]+ 359.12351 177.4
[M+HCOO]- 421.12445 202.8
[M+CH3COO]- 435.14010 225.5
[M+Na-2H]- 397.10092 187.1
[M]+ 376.12570 203.7
[M]- 376.12680 203.7
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.