CID 86817

69766-80-9

Structural Information

Molecular Formula
C21H21N2S2
SMILES
CCC(=CC1=[N+](C2=CC=CC=C2S1)C)C=C3N(C4=CC=CC=C4S3)C
InChI
InChI=1S/C21H21N2S2/c1-4-15(13-20-22(2)16-9-5-7-11-18(16)24-20)14-21-23(3)17-10-6-8-12-19(17)25-21/h5-14H,4H2,1-3H3/q+1
InChIKey
PHRHLGSYHVJWPK-UHFFFAOYSA-N
Compound name
3-methyl-2-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

365.11462 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.12190 187.0
[M+Na]+ 388.10384 198.3
[M-H]- 364.10734 194.1
[M+NH4]+ 383.14844 204.2
[M+K]+ 404.07778 185.1
[M+H-H2O]+ 348.11188 183.8
[M+HCOO]- 410.11282 197.0
[M+CH3COO]- 424.12847 197.6
[M+Na-2H]- 386.08929 186.1
[M]+ 365.11407 190.8
[M]- 365.11517 190.8
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

patents stripe