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
2
Annotation Hits

0
References

31
Patents

365.11462 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.121896 187.0
[M+Na]+ 388.103838 198.3
[M-H]- 364.107344 194.1
[M+NH4]+ 383.148443 204.2
[M+K]+ 404.077778 185.1
[M+H-H2O]+ 348.111880 183.8
[M+HCOO]- 410.112821 197.0
[M+CH3COO]- 424.128471 197.6
[M+Na-2H]- 386.089286 186.1
[M]+ 365.11407142 190.8
[M]- 365.11516858 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