CID 135434687

2-[4-(2-(2h-benzo[3,4-d]1,3-dioxolen-5-yl)acetylamino)(3-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H13N3O7S
SMILES
C1OC2=C(O1)C=C(C=C2)CC(=O)NC3=CSC=C3C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C18H13N3O7S/c22-13(4-8-1-2-11-12(3-8)28-7-27-11)19-10-6-29-5-9(10)16-20-14(18(25)26)15(23)17(24)21-16/h1-3,5-6,23H,4,7H2,(H,19,22)(H,25,26)(H,20,21,24)
InChIKey
QDUMDTCWULIOHN-UHFFFAOYSA-N
Compound name
2-[4-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.04742 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.05470 190.5
[M+Na]+ 438.03664 198.3
[M-H]- 414.04014 198.0
[M+NH4]+ 433.08124 198.1
[M+K]+ 454.01058 196.1
[M+H-H2O]+ 398.04468 184.6
[M+HCOO]- 460.04562 202.2
[M+CH3COO]- 474.06127 199.7
[M+Na-2H]- 436.02209 189.4
[M]+ 415.04687 195.0
[M]- 415.04797 195.0
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.