CID 3034933

63059-42-7

Structural Information

Molecular Formula
C21H18Cl2N2S2
SMILES
CCC(=CC1=NC2=C(S1)C=CC(=C2)Cl)C=C3N(C4=C(S3)C=CC(=C4)Cl)CC
InChI
InChI=1S/C21H18Cl2N2S2/c1-3-13(9-20-24-16-11-14(22)5-7-18(16)26-20)10-21-25(4-2)17-12-15(23)6-8-19(17)27-21/h5-12H,3-4H2,1-2H3
InChIKey
XGKILEHZEQGFCK-UHFFFAOYSA-N
Compound name
5-chloro-2-[2-[(5-chloro-1,3-benzothiazol-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

432.02884 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.03612 201.9
[M+Na]+ 455.01806 215.0
[M-H]- 431.02156 208.4
[M+NH4]+ 450.06266 218.3
[M+K]+ 470.99200 205.5
[M+H-H2O]+ 415.02610 197.2
[M+HCOO]- 477.02704 202.6
[M+CH3COO]- 491.04269 211.7
[M+Na-2H]- 453.00351 196.6
[M]+ 432.02829 210.6
[M]- 432.02939 210.6
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