CID 138395858

Dtxsid10889808

Structural Information

Molecular Formula
C18H14N2O8S4
SMILES
COC1=C(C(=CC=C1)S(=O)(=O)O)C2=NC3=C(S2)N=C(S3)C4=C(C=CC=C4S(=O)(=O)O)OC
InChI
InChI=1S/C18H14N2O8S4/c1-27-9-5-3-7-11(31(21,22)23)13(9)15-19-17-18(29-15)20-16(30-17)14-10(28-2)6-4-8-12(14)32(24,25)26/h3-8H,1-2H3,(H,21,22,23)(H,24,25,26)
InChIKey
DNOIQKFNCRZZQS-UHFFFAOYSA-N
Compound name
3-methoxy-2-[5-(2-methoxy-6-sulfophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.9633 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.97058 219.1
[M+Na]+ 536.95252 229.7
[M-H]- 512.95602 224.0
[M+NH4]+ 531.99712 226.5
[M+K]+ 552.92646 222.0
[M+H-H2O]+ 496.96056 216.2
[M+HCOO]- 558.96150 219.6
[M+CH3COO]- 572.97715 227.3
[M+Na-2H]- 534.93797 223.6
[M]+ 513.96275 226.6
[M]- 513.96385 226.6
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.