CID 3072347

141985-44-6

Structural Information

Molecular Formula
C17H15N5O7
SMILES
CN1C2=C(C(=O)C(=C(N2)NC3=CC=CC=C3C(=O)OC)[N+](=O)[O-])C(=O)N(C1=O)C
InChI
InChI=1S/C17H15N5O7/c1-20-14-10(15(24)21(2)17(20)26)12(23)11(22(27)28)13(19-14)18-9-7-5-4-6-8(9)16(25)29-3/h4-7H,1-3H3,(H2,18,19,23)
InChIKey
NYNADVRYMPZSLO-UHFFFAOYSA-N
Compound name
methyl 2-[(1,3-dimethyl-6-nitro-2,4,5-trioxo-8H-pyrido[2,3-d]pyrimidin-7-yl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.09714 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.10442 187.7
[M+Na]+ 424.08636 197.1
[M-H]- 400.08986 192.1
[M+NH4]+ 419.13096 193.8
[M+K]+ 440.06030 188.7
[M+H-H2O]+ 384.09440 181.8
[M+HCOO]- 446.09534 207.1
[M+CH3COO]- 460.11099 218.9
[M+Na-2H]- 422.07181 193.9
[M]+ 401.09659 190.2
[M]- 401.09769 190.2
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.