CID 3065777

Brn 0623391

Structural Information

Molecular Formula
C16H21BrN4
SMILES
CC1=CC(=NC=N1)N(CCN(C)C)CC2=CC=C(C=C2)Br
InChI
InChI=1S/C16H21BrN4/c1-13-10-16(19-12-18-13)21(9-8-20(2)3)11-14-4-6-15(17)7-5-14/h4-7,10,12H,8-9,11H2,1-3H3
InChIKey
ZKQMKFUGFPVGKQ-UHFFFAOYSA-N
Compound name
N'-[(4-bromophenyl)methyl]-N,N-dimethyl-N'-(6-methylpyrimidin-4-yl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.09497 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.10225 173.1
[M+Na]+ 371.08419 181.9
[M-H]- 347.08769 181.7
[M+NH4]+ 366.12879 188.1
[M+K]+ 387.05813 170.9
[M+H-H2O]+ 331.09223 168.8
[M+HCOO]- 393.09317 194.5
[M+CH3COO]- 407.10882 219.9
[M+Na-2H]- 369.06964 179.2
[M]+ 348.09442 194.1
[M]- 348.09552 194.1
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.