CID 252100

Nsc73299

Structural Information

Molecular Formula
C12H13BrN6O
SMILES
CN(C)C1=NC(=NC(=C1N=O)NC2=CC=C(C=C2)Br)N
InChI
InChI=1S/C12H13BrN6O/c1-19(2)11-9(18-20)10(16-12(14)17-11)15-8-5-3-7(13)4-6-8/h3-6H,1-2H3,(H3,14,15,16,17)
InChIKey
HWQZDNUSISLQBH-UHFFFAOYSA-N
Compound name
6-N-(4-bromophenyl)-4-N,4-N-dimethyl-5-nitrosopyrimidine-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.03342 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.04070 163.0
[M+Na]+ 359.02264 173.6
[M-H]- 335.02614 172.2
[M+NH4]+ 354.06724 177.7
[M+K]+ 374.99658 162.2
[M+H-H2O]+ 319.03068 157.9
[M+HCOO]- 381.03162 188.1
[M+CH3COO]- 395.04727 220.5
[M+Na-2H]- 357.00809 170.7
[M]+ 336.03287 182.1
[M]- 336.03397 182.1
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.