CID 135615519

685106-26-7

Structural Information

Molecular Formula
C22H21BrN6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N/N=C/C3=C(C=CC(=C3)Br)O)CCC4=CC=CC=C4
InChI
InChI=1S/C22H21BrN6O3/c1-27-19-18(20(31)28(2)22(27)32)29(11-10-14-6-4-3-5-7-14)21(25-19)26-24-13-15-12-16(23)8-9-17(15)30/h3-9,12-13,30H,10-11H2,1-2H3,(H,25,26)/b24-13+
InChIKey
OBQRMXVNUKLEEU-ZMOGYAJESA-N
Compound name
8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.08585 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.09313 206.5
[M+Na]+ 519.07507 219.8
[M-H]- 495.07857 216.1
[M+NH4]+ 514.11967 215.0
[M+K]+ 535.04901 205.4
[M+H-H2O]+ 479.08311 201.2
[M+HCOO]- 541.08405 226.0
[M+CH3COO]- 555.09970 217.3
[M+Na-2H]- 517.06052 210.3
[M]+ 496.08530 230.0
[M]- 496.08640 230.0
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.