CID 89404

Einecs 244-108-8

Structural Information

Molecular Formula
C27H31Cl2N2O6S4
SMILES
CCC(=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/C27H30Cl2N2O6S4/c1-2-19(15-26-30(11-3-5-13-40(32,33)34)22-17-20(28)7-9-24(22)38-26)16-27-31(12-4-6-14-41(35,36)37)23-18-21(29)8-10-25(23)39-27/h7-10,15-18H,2-6,11-14H2,1H3,(H-,32,33,34,35,36,37)/p+1
InChIKey
MBCYYQMJNFIFQX-UHFFFAOYSA-O
Compound name
4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

677.0442 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.05148 249.8
[M+Na]+ 700.03342 255.0
[M-H]- 676.03692 251.0
[M+NH4]+ 695.07802 253.4
[M+K]+ 716.00736 240.7
[M+H-H2O]+ 660.04146 251.0
[M+HCOO]- 722.04240 235.4
[M+CH3COO]- 736.05805 245.0
[M+Na-2H]- 698.01887 253.3
[M]+ 677.04365 256.1
[M]- 677.04475 256.1
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