CID 86729

18426-55-6

Structural Information

Molecular Formula
C25H27Cl2N2O3S3
SMILES
CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCC(C)S(=O)(=O)O)C=C3N(C4=C(S3)C=CC(=C4)Cl)CC
InChI
InChI=1S/C25H26Cl2N2O3S3/c1-4-17(12-24-28(5-2)20-14-18(26)6-8-22(20)33-24)13-25-29(11-10-16(3)35(30,31)32)21-15-19(27)7-9-23(21)34-25/h6-9,12-16H,4-5,10-11H2,1-3H3/p+1
InChIKey
JUASOEGJZZHZCQ-UHFFFAOYSA-O
Compound name
4-[5-chloro-2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

569.0561 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.06338 227.2
[M+Na]+ 592.04532 239.9
[M+NH4]+ 587.08992 234.2
[M+K]+ 608.01926 230.5
[M-H]- 568.04882 229.9
[M+Na-2H]- 590.03077 229.2
[M]+ 569.05555 231.8
[M]- 569.05665 231.8
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.