CID 135612782

Einecs 259-631-7

Structural Information

Molecular Formula
C21H23Cl2N2O6S4
SMILES
C1C2C(=CC=C1Cl)S/C(=C\C3=[N+](C4=C(S3)C=CC(=C4)Cl)CCCS(=O)(=O)O)/N2CCCS(=O)(=O)O
InChI
InChI=1S/C21H22Cl2N2O6S4/c22-14-3-5-18-16(11-14)24(7-1-9-34(26,27)28)20(32-18)13-21-25(8-2-10-35(29,30)31)17-12-15(23)4-6-19(17)33-21/h3-6,11,13,17H,1-2,7-10,12H2,(H-,26,27,28,29,30,31)/p+1
InChIKey
GHBIOFIRFCSIIJ-UHFFFAOYSA-O
Compound name
3-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3a,4-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

596.9816 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.98888 230.6
[M+Na]+ 619.97082 237.9
[M-H]- 595.97432 232.4
[M+NH4]+ 615.01542 237.3
[M+K]+ 635.94476 224.3
[M+H-H2O]+ 579.97886 232.6
[M+HCOO]- 641.97980 217.4
[M+CH3COO]- 655.99545 231.2
[M+Na-2H]- 617.95627 235.5
[M]+ 596.98105 235.3
[M]- 596.98215 235.3
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.