CID 105322

66182-97-6

Structural Information

Molecular Formula
C18H14N2O8S4
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)O)C2=NC3=C(S2)N=C(S3)C4=C(C=CC(=C4)S(=O)(=O)O)OC
InChI
InChI=1S/C18H14N2O8S4/c1-27-13-5-3-9(31(21,22)23)7-11(13)15-19-17-18(29-15)20-16(30-17)12-8-10(32(24,25)26)4-6-14(12)28-2/h3-8H,1-2H3,(H,21,22,23)(H,24,25,26)
InChIKey
IDXYXONKVYQSIM-UHFFFAOYSA-N
Compound name
4-methoxy-3-[5-(2-methoxy-5-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 214.5
[M+Na]+ 536.95252 223.8
[M+NH4]+ 531.99712 218.5
[M+K]+ 552.92646 217.3
[M-H]- 512.95602 215.3
[M+Na-2H]- 534.93797 217.4
[M]+ 513.96275 217.7
[M]- 513.96385 217.7
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.