CID 135407107

2-[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C20H18N2O4S
SMILES
CC1=CC(=CC(=C1)SCC2=CC=C(C=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)C
InChI
InChI=1S/C20H18N2O4S/c1-11-7-12(2)9-15(8-11)27-10-13-3-5-14(6-4-13)18-21-16(20(25)26)17(23)19(24)22-18/h3-9,23H,10H2,1-2H3,(H,25,26)(H,21,22,24)
InChIKey
DAVIRIZFFJZXTA-UHFFFAOYSA-N
Compound name
2-[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.09872 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.10600 188.6
[M+Na]+ 405.08794 197.5
[M-H]- 381.09144 192.7
[M+NH4]+ 400.13254 196.2
[M+K]+ 421.06188 189.8
[M+H-H2O]+ 365.09598 179.4
[M+HCOO]- 427.09692 200.1
[M+CH3COO]- 441.11257 213.1
[M+Na-2H]- 403.07339 187.1
[M]+ 382.09817 190.8
[M]- 382.09927 190.8
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.