CID 4687740

476480-96-3

Structural Information

Molecular Formula
C16H16BrN5O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC=C)CC3=CC(=CC=C3)Br
InChI
InChI=1S/C16H16BrN5O2/c1-3-7-18-15-19-13-12(14(23)20-16(24)21(13)2)22(15)9-10-5-4-6-11(17)8-10/h3-6,8H,1,7,9H2,2H3,(H,18,19)(H,20,23,24)
InChIKey
QMIQIIHKHFZYPM-UHFFFAOYSA-N
Compound name
7-[(3-bromophenyl)methyl]-3-methyl-8-(prop-2-enylamino)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.04874 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.05602 178.6
[M+Na]+ 412.03796 193.3
[M-H]- 388.04146 184.0
[M+NH4]+ 407.08256 191.4
[M+K]+ 428.01190 178.3
[M+H-H2O]+ 372.04600 175.6
[M+HCOO]- 434.04694 196.9
[M+CH3COO]- 448.06259 191.0
[M+Na-2H]- 410.02341 183.6
[M]+ 389.04819 200.1
[M]- 389.04929 200.1
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.