CID 3041233

Brn 0840880

Structural Information

Molecular Formula
C16H15N3O4
SMILES
CC1=C(C2=C(N1)N(C(=O)N(C2=O)C)C3=CC=CC=C3)CC(=O)O
InChI
InChI=1S/C16H15N3O4/c1-9-11(8-12(20)21)13-14(17-9)19(10-6-4-3-5-7-10)16(23)18(2)15(13)22/h3-7,17H,8H2,1-2H3,(H,20,21)
InChIKey
GWJKJQSCRFIJRF-UHFFFAOYSA-N
Compound name
2-(3,6-dimethyl-2,4-dioxo-1-phenyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.10626 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.11354 170.4
[M+Na]+ 336.09548 182.8
[M-H]- 312.09898 173.6
[M+NH4]+ 331.14008 183.0
[M+K]+ 352.06942 176.8
[M+H-H2O]+ 296.10352 162.2
[M+HCOO]- 358.10446 189.1
[M+CH3COO]- 372.12011 203.2
[M+Na-2H]- 334.08093 172.3
[M]+ 313.10571 174.4
[M]- 313.10681 174.4
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.