CID 252368

91192-70-0

Structural Information

Molecular Formula
C11H11BrN6O
SMILES
CNC1=NC(=C(C(=N1)NC2=CC=C(C=C2)Br)N=O)N
InChI
InChI=1S/C11H11BrN6O/c1-14-11-16-9(13)8(18-19)10(17-11)15-7-4-2-6(12)3-5-7/h2-5H,1H3,(H4,13,14,15,16,17)
InChIKey
UMSTYZICPACHCX-UHFFFAOYSA-N
Compound name
4-N-(4-bromophenyl)-2-N-methyl-5-nitrosopyrimidine-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.01776 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.02504 157.9
[M+Na]+ 345.00698 168.7
[M-H]- 321.01048 165.9
[M+NH4]+ 340.05158 172.5
[M+K]+ 360.98092 156.2
[M+H-H2O]+ 305.01502 153.0
[M+HCOO]- 367.01596 182.8
[M+CH3COO]- 381.03161 214.8
[M+Na-2H]- 342.99243 166.8
[M]+ 322.01721 175.5
[M]- 322.01831 175.5
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.