CID 135434462

5,6-dihydroxy-2-[3-(m-tolylmethoxycarbonylamino)-2-thienyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H15N3O6S
SMILES
CC1=CC(=CC=C1)COC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H15N3O6S/c1-9-3-2-4-10(7-9)8-27-18(26)19-11-5-6-28-14(11)15-20-12(17(24)25)13(22)16(23)21-15/h2-7,22H,8H2,1H3,(H,19,26)(H,24,25)(H,20,21,23)
InChIKey
LCIQKZJHUYLVQC-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[(3-methylphenyl)methoxycarbonylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.06815 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.07543 189.4
[M+Na]+ 424.05737 196.7
[M-H]- 400.06087 194.1
[M+NH4]+ 419.10197 197.3
[M+K]+ 440.03131 191.3
[M+H-H2O]+ 384.06541 181.1
[M+HCOO]- 446.06635 203.1
[M+CH3COO]- 460.08200 214.5
[M+Na-2H]- 422.04282 187.4
[M]+ 401.06760 192.3
[M]- 401.06870 192.3
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.