CID 22641

6266-58-6

Structural Information

Molecular Formula
C16H16N4O4
SMILES
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CCOC(=O)C
InChI
InChI=1S/C16H16N4O4/c1-8-6-11-12(7-9(8)2)20(4-5-24-10(3)21)14-13(17-11)15(22)19-16(23)18-14/h6-7H,4-5H2,1-3H3,(H,19,22,23)
InChIKey
PVRDHKBVCDWVPD-UHFFFAOYSA-N
Compound name
2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

3
Patents

328.11716 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.124436 177.8
[M+Na]+ 351.106378 189.9
[M-H]- 327.109884 177.7
[M+NH4]+ 346.150983 188.3
[M+K]+ 367.080318 184.2
[M+H-H2O]+ 311.114420 168.2
[M+HCOO]- 373.115361 192.6
[M+CH3COO]- 387.131011 210.1
[M+Na-2H]- 349.091826 182.5
[M]+ 328.11661142 182.9
[M]- 328.11770858 182.9
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

patents stripe