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 229.1
[M+Na]+ 592.04532 237.6
[M-H]- 568.04882 233.4
[M+NH4]+ 587.08992 238.4
[M+K]+ 608.01926 223.7
[M+H-H2O]+ 552.05336 229.0
[M+HCOO]- 614.05430 220.3
[M+CH3COO]- 628.06995 234.4
[M+Na-2H]- 590.03077 227.0
[M]+ 569.05555 236.7
[M]- 569.05665 236.7
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.