CID 6433616

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

Structural Information

Molecular Formula
C23H23N2S2
SMILES
CC1=CC2=C(C=C1)N(/C(=C\C=C\C=C\C3=[N+](C4=C(S3)C=C(C=C4)C)C)/S2)C
InChI
InChI=1S/C23H23N2S2/c1-16-10-12-18-20(14-16)26-22(24(18)3)8-6-5-7-9-23-25(4)19-13-11-17(2)15-21(19)27-23/h5-15H,1-4H3/q+1
InChIKey
HJAWOCODDOZSHE-UHFFFAOYSA-N
Compound name
(2E)-2-[(2E,4E)-5-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3,6-dimethyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.13028 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.13756 195.6
[M+Na]+ 414.11950 208.2
[M-H]- 390.12300 203.0
[M+NH4]+ 409.16410 212.3
[M+K]+ 430.09344 193.5
[M+H-H2O]+ 374.12754 192.4
[M+HCOO]- 436.12848 206.0
[M+CH3COO]- 450.14413 212.9
[M+Na-2H]- 412.10495 193.3
[M]+ 391.12973 200.5
[M]- 391.13083 200.5
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.