CID 6433607

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

Structural Information

Molecular Formula
C21H17Br2N2S2
SMILES
CN\1C2=C(C=C(C=C2)Br)S/C1=C/C=C/C=C/C3=[N+](C4=C(S3)C=C(C=C4)Br)C
InChI
InChI=1S/C21H17Br2N2S2/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
UHHPZRXCENJHMB-UHFFFAOYSA-N
Compound name
(2E)-6-bromo-2-[(2E,4E)-5-(6-bromo-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

518.92 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.92728 172.4
[M+Na]+ 541.90922 187.8
[M-H]- 517.91272 182.8
[M+NH4]+ 536.95382 189.6
[M+K]+ 557.88316 166.5
[M+H-H2O]+ 501.91726 185.0
[M+HCOO]- 563.91820 180.1
[M+CH3COO]- 577.93385 185.6
[M+Na-2H]- 539.89467 176.0
[M]+ 518.91945 210.2
[M]- 518.92055 210.2
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.