CID 363239

Nsc627985

Structural Information

Molecular Formula
C21H20N4O2
SMILES
CCCCC1=CC=C(C=C1)N2C3=CC=CC=C3N=C4C2=NC(=O)N(C4=O)C
InChI
InChI=1S/C21H20N4O2/c1-3-4-7-14-10-12-15(13-11-14)25-17-9-6-5-8-16(17)22-18-19(25)23-21(27)24(2)20(18)26/h5-6,8-13H,3-4,7H2,1-2H3
InChIKey
JLAJYFGZSQCUQX-UHFFFAOYSA-N
Compound name
10-(4-butylphenyl)-3-methylbenzo[g]pteridine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.15863 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.16591 191.8
[M+Na]+ 383.14785 203.5
[M-H]- 359.15135 195.4
[M+NH4]+ 378.19245 201.1
[M+K]+ 399.12179 195.3
[M+H-H2O]+ 343.15589 179.3
[M+HCOO]- 405.15683 207.7
[M+CH3COO]- 419.17248 201.2
[M+Na-2H]- 381.13330 197.2
[M]+ 360.15808 195.7
[M]- 360.15918 195.7
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.