CID 86731

18426-56-7

Structural Information

Molecular Formula
C23H23Cl2N2S2
SMILES
CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CC)C=C3N(C4=C(S3)C=CC(=C4)Cl)CC
InChI
InChI=1S/C23H23Cl2N2S2/c1-4-15(11-22-26(5-2)18-13-16(24)7-9-20(18)28-22)12-23-27(6-3)19-14-17(25)8-10-21(19)29-23/h7-14H,4-6H2,1-3H3/q+1
InChIKey
UDTPPSQDGFXXKS-UHFFFAOYSA-N
Compound name
5-chloro-2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

45
Patents

461.06796 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.07524 205.2
[M+Na]+ 484.05718 222.4
[M+NH4]+ 479.10178 215.6
[M+K]+ 500.03112 211.4
[M-H]- 460.06068 211.2
[M+Na-2H]- 482.04263 210.2
[M]+ 461.06741 211.4
[M]- 461.06851 211.4
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