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

23
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 244.8
[M+Na]+ 700.03342 253.1
[M+NH4]+ 695.07802 248.7
[M+K]+ 716.00736 245.5
[M-H]- 676.03692 244.6
[M+Na-2H]- 698.01887 244.8
[M]+ 677.04365 248.0
[M]- 677.04475 248.0
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