CID 248920

6971-59-1

Structural Information

Molecular Formula
C11H11BrN6O
SMILES
CC1=C(C=CC(=C1)Br)NC2=NC(=NC(=C2N=O)N)N
InChI
InChI=1S/C11H11BrN6O/c1-5-4-6(12)2-3-7(5)15-10-8(18-19)9(13)16-11(14)17-10/h2-4H,1H3,(H5,13,14,15,16,17)
InChIKey
FOQHVFBOCWDLSX-UHFFFAOYSA-N
Compound name
4-N-(4-bromo-2-methylphenyl)-5-nitrosopyrimidine-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

322.01776 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.02504 159.7
[M+Na]+ 345.00698 171.4
[M-H]- 321.01048 167.5
[M+NH4]+ 340.05158 174.3
[M+K]+ 360.98092 158.5
[M+H-H2O]+ 305.01502 154.9
[M+HCOO]- 367.01596 183.9
[M+CH3COO]- 381.03161 215.5
[M+Na-2H]- 342.99243 166.7
[M]+ 322.01721 176.6
[M]- 322.01831 176.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.