CID 135434205

5,6-dihydroxy-2-[2-({[5-(2-methyl(1,3-thiazol-4-yl))(2-thienyl)]sulfonyl}amino)phenyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C19H14N4O6S3
SMILES
CC1=NC(=CS1)C2=CC=C(S2)S(=O)(=O)NC3=CC=CC=C3C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C19H14N4O6S3/c1-9-20-12(8-30-9)13-6-7-14(31-13)32(28,29)23-11-5-3-2-4-10(11)17-21-15(19(26)27)16(24)18(25)22-17/h2-8,23-24H,1H3,(H,26,27)(H,21,22,25)
InChIKey
NBPMRLJUZPPBNP-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[2-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.00754 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.01482 208.1
[M+Na]+ 512.99676 218.5
[M-H]- 489.00026 215.0
[M+NH4]+ 508.04136 213.7
[M+K]+ 528.97070 209.6
[M+H-H2O]+ 473.00480 203.2
[M+HCOO]- 535.00574 213.4
[M+CH3COO]- 549.02139 215.5
[M+Na-2H]- 510.98221 207.9
[M]+ 490.00699 212.2
[M]- 490.00809 212.2
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.