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]+ 390.056016 178.6
[M+Na]+ 412.037958 193.3
[M-H]- 388.041464 184.0
[M+NH4]+ 407.082563 191.4
[M+K]+ 428.011898 178.3
[M+H-H2O]+ 372.046000 175.6
[M+HCOO]- 434.046941 196.9
[M+CH3COO]- 448.062591 191.0
[M+Na-2H]- 410.023406 183.6
[M]+ 389.04819142 200.1
[M]- 389.04928858 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.