CID 6913370

27268-50-4

Structural Information

Molecular Formula
C25H27Cl2N2O6S4
SMILES
CC/C(=C\C1=[N+](C2=C(S1)C=CC(=C2)Cl)CCCS(=O)(=O)O)/C=C\3/N(C4=C(S3)C=CC(=C4)Cl)CCCS(=O)(=O)O
InChI
InChI=1S/C25H26Cl2N2O6S4/c1-2-17(13-24-28(9-3-11-38(30,31)32)20-15-18(26)5-7-22(20)36-24)14-25-29(10-4-12-39(33,34)35)21-16-19(27)6-8-23(21)37-25/h5-8,13-16H,2-4,9-12H2,1H3,(H-,30,31,32,33,34,35)/p+1
InChIKey
FRMYXXTYHMKKGA-UHFFFAOYSA-O
Compound name
3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

41
Patents

649.0129 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.02018 243.4
[M+Na]+ 672.00212 249.5
[M-H]- 648.00562 245.0
[M+NH4]+ 667.04672 248.0
[M+K]+ 687.97606 235.4
[M+H-H2O]+ 632.01016 244.9
[M+HCOO]- 694.01110 229.4
[M+CH3COO]- 708.02675 240.1
[M+Na-2H]- 669.98757 247.3
[M]+ 649.01235 249.2
[M]- 649.01345 249.2
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

patents stripe