CID 169163

30457-67-1

Structural Information

Molecular Formula
C26H29Cl2N2O6S4
SMILES
CC(=CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCCCS(=O)(=O)O)C=C3N(C4=C(S3)C=CC(=C4)Cl)CCCCS(=O)(=O)O
InChI
InChI=1S/C26H28Cl2N2O6S4/c1-18(14-25-29(10-2-4-12-39(31,32)33)21-16-19(27)6-8-23(21)37-25)15-26-30(11-3-5-13-40(34,35)36)22-17-20(28)7-9-24(22)38-26/h6-9,14-17H,2-5,10-13H2,1H3,(H-,31,32,33,34,35,36)/p+1
InChIKey
YZCQPIXUPCHLBO-UHFFFAOYSA-O
Compound name
4-[5-chloro-2-[3-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.02856 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.03584 246.6
[M+Na]+ 686.01778 252.3
[M-H]- 662.02128 248.0
[M+NH4]+ 681.06238 250.7
[M+K]+ 701.99172 238.0
[M+H-H2O]+ 646.02582 248.0
[M+HCOO]- 708.02676 232.4
[M+CH3COO]- 722.04241 242.6
[M+Na-2H]- 684.00323 250.3
[M]+ 663.02801 252.6
[M]- 663.02911 252.6
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.