CID 105322

Einecs 266-224-8

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]+ 514.970576 219.1
[M+Na]+ 536.952518 229.7
[M-H]- 512.956024 224.0
[M+NH4]+ 531.997123 226.5
[M+K]+ 552.926458 222.0
[M+H-H2O]+ 496.960560 216.2
[M+HCOO]- 558.961501 219.6
[M+CH3COO]- 572.977151 227.3
[M+Na-2H]- 534.937966 223.6
[M]+ 513.96275142 226.6
[M]- 513.96384858 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.