CID 250811

2,4,6-pyrimidinetriamine, n4-(4-bromophenyl)-butyl-

Structural Information

Molecular Formula
C14H18BrN5
SMILES
CCCCNC1=CC(=NC(=N1)N)NC2=CC=C(C=C2)Br
InChI
InChI=1S/C14H18BrN5/c1-2-3-8-17-12-9-13(20-14(16)19-12)18-11-6-4-10(15)5-7-11/h4-7,9H,2-3,8H2,1H3,(H4,16,17,18,19,20)
InChIKey
NBYSGCVETVJFJN-UHFFFAOYSA-N
Compound name
4-N-(4-bromophenyl)-6-N-butylpyrimidine-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.07455 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.08183 167.0
[M+Na]+ 358.06377 176.2
[M-H]- 334.06727 172.9
[M+NH4]+ 353.10837 180.8
[M+K]+ 374.03771 162.3
[M+H-H2O]+ 318.07181 162.7
[M+HCOO]- 380.07275 188.3
[M+CH3COO]- 394.08840 213.5
[M+Na-2H]- 356.04922 174.2
[M]+ 335.07400 183.6
[M]- 335.07510 183.6
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.