CID 100142

72754-66-6

Structural Information

Molecular Formula
C22H22BrN5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNC(C3=CC=CC=C3)C4=CC=C(C=C4)Br
InChI
InChI=1S/C22H22BrN5O2/c1-26-20-19(21(29)27(2)22(26)30)28(14-25-20)13-12-24-18(15-6-4-3-5-7-15)16-8-10-17(23)11-9-16/h3-11,14,18,24H,12-13H2,1-2H3
InChIKey
SGLWLMJSJXFJPV-UHFFFAOYSA-N
Compound name
7-[2-[[(4-bromophenyl)-phenylmethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.0957 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.10298 201.5
[M+Na]+ 490.08492 214.0
[M-H]- 466.08842 210.5
[M+NH4]+ 485.12952 211.1
[M+K]+ 506.05886 200.0
[M+H-H2O]+ 450.09296 196.8
[M+HCOO]- 512.09390 219.0
[M+CH3COO]- 526.10955 212.4
[M+Na-2H]- 488.07037 204.8
[M]+ 467.09515 223.9
[M]- 467.09625 223.9
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.