CID 471834

2,5-diamino-3-[(4-bromophenyl)diazenyl]-7-(methylamino)-7a-hydropyrazolo[1,5-a]pyrimidine-6-carbonitrile

Structural Information

Molecular Formula
C14H12BrN9
SMILES
CNC1=C(C(=NC2=C(C(=NN21)N)N=NC3=CC=C(C=C3)Br)N)C#N
InChI
InChI=1S/C14H12BrN9/c1-19-13-9(6-16)11(17)20-14-10(12(18)23-24(13)14)22-21-8-4-2-7(15)3-5-8/h2-5,19H,1H3,(H2,17,20)(H2,18,23)
InChIKey
ZUGJGHPBXXGVJQ-UHFFFAOYSA-N
Compound name
2,5-diamino-3-[(4-bromophenyl)diazenyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.0399 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.04718 175.6
[M+Na]+ 408.02912 188.8
[M-H]- 384.03262 180.5
[M+NH4]+ 403.07372 187.2
[M+K]+ 424.00306 175.4
[M+H-H2O]+ 368.03716 162.7
[M+HCOO]- 430.03810 198.6
[M+CH3COO]- 444.05375 185.8
[M+Na-2H]- 406.01457 181.5
[M]+ 385.03935 187.0
[M]- 385.04045 187.0
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.