CID 317745

Nsc251068

Structural Information

Molecular Formula
C10H9BrN6O
SMILES
C1=CC(=CC(=C1)Br)NC2=NC(=NC(=C2N=O)N)N
InChI
InChI=1S/C10H9BrN6O/c11-5-2-1-3-6(4-5)14-9-7(17-18)8(12)15-10(13)16-9/h1-4H,(H5,12,13,14,15,16)
InChIKey
TWFZHYUMDHTEMJ-UHFFFAOYSA-N
Compound name
4-N-(3-bromophenyl)-5-nitrosopyrimidine-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.0021 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.00938 154.1
[M+Na]+ 330.99132 165.4
[M-H]- 306.99482 161.8
[M+NH4]+ 326.03592 169.0
[M+K]+ 346.96526 152.7
[M+H-H2O]+ 290.99936 149.5
[M+HCOO]- 353.00030 178.7
[M+CH3COO]- 367.01595 211.5
[M+Na-2H]- 328.97677 162.5
[M]+ 308.00155 170.4
[M]- 308.00265 170.4
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.