CID 6433619

(2e)-6-chloro-2-[(2e,4e)-5-(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1,3-benzothiazole

Structural Information

Molecular Formula
C21H17Cl2N2S2
SMILES
CN\1C2=C(C=C(C=C2)Cl)S/C1=C/C=C/C=C/C3=[N+](C4=C(S3)C=C(C=C4)Cl)C
InChI
InChI=1S/C21H17Cl2N2S2/c1-24-16-10-8-14(22)12-18(16)26-20(24)6-4-3-5-7-21-25(2)17-11-9-15(23)13-19(17)27-21/h3-13H,1-2H3/q+1
InChIKey
RXOBQHPUTIVYBT-UHFFFAOYSA-N
Compound name
(2E)-6-chloro-2-[(2E,4E)-5-(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.02103 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.02831 203.1
[M+Na]+ 454.01025 216.6
[M-H]- 430.01375 209.7
[M+NH4]+ 449.05485 219.1
[M+K]+ 469.98419 201.2
[M+H-H2O]+ 414.01829 200.8
[M+HCOO]- 476.01923 204.3
[M+CH3COO]- 490.03488 212.6
[M+Na-2H]- 451.99570 200.0
[M]+ 431.02048 209.8
[M]- 431.02158 209.8
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

No patent data available for this compound.