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

49
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 210.0
[M+Na]+ 484.05718 221.7
[M-H]- 460.06068 216.3
[M+NH4]+ 479.10178 224.8
[M+K]+ 500.03112 207.1
[M+H-H2O]+ 444.06522 207.6
[M+HCOO]- 506.06616 209.5
[M+CH3COO]- 520.08181 222.2
[M+Na-2H]- 482.04263 205.5
[M]+ 461.06741 217.7
[M]- 461.06851 217.7
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