CID 5726579

16018-66-9

Structural Information

Molecular Formula
C13H14BrN5
SMILES
CC1=CC(=NC(=N1)/N=C(\N)/NC2=CC=C(C=C2)Br)C
InChI
InChI=1S/C13H14BrN5/c1-8-7-9(2)17-13(16-8)19-12(15)18-11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H3,15,16,17,18,19)
InChIKey
OUUHFKCLPVNXFY-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.04327 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.05055 162.9
[M+Na]+ 342.03249 173.2
[M-H]- 318.03599 170.5
[M+NH4]+ 337.07709 178.1
[M+K]+ 358.00643 160.3
[M+H-H2O]+ 302.04053 158.8
[M+HCOO]- 364.04147 185.3
[M+CH3COO]- 378.05712 211.8
[M+Na-2H]- 340.01794 169.9
[M]+ 319.04272 179.6
[M]- 319.04382 179.6
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

patents stripe