CID 112597

Einecs 263-940-2

Structural Information

Molecular Formula
C27H31Cl2N2O6S4
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)CCC(C)S(=O)(=O)O
InChI
InChI=1S/C27H30Cl2N2O6S4/c1-4-19(13-26-30(11-9-17(2)40(32,33)34)22-15-20(28)5-7-24(22)38-26)14-27-31(12-10-18(3)41(35,36)37)23-16-21(29)6-8-25(23)39-27/h5-8,13-18H,4,9-12H2,1-3H3,(H-,32,33,34,35,36,37)/p+1
InChIKey
VKYJFBWEXMEEIJ-UHFFFAOYSA-O
Compound name
4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

677.0442 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.05148 245.1
[M+Na]+ 700.03342 249.2
[M-H]- 676.03692 246.4
[M+NH4]+ 695.07802 248.5
[M+K]+ 716.00736 236.3
[M+H-H2O]+ 660.04146 247.1
[M+HCOO]- 722.04240 228.8
[M+CH3COO]- 736.05805 246.2
[M+Na-2H]- 698.01887 248.3
[M]+ 677.04365 250.9
[M]- 677.04475 250.9
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