CID 13487

T46x9f9kfw

Structural Information

Molecular Formula
C21H21N2S2
SMILES
CCN1C2=CC=CC=C2SC1=CC=CC3=[N+](C4=CC=CC=C4S3)CC
InChI
InChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1
InChIKey
JGLWGLKNDHZFAP-UHFFFAOYSA-N
Compound name
3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

36
References

576
Patents

365.11462 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.121896 186.8
[M+Na]+ 388.103838 198.6
[M-H]- 364.107344 193.9
[M+NH4]+ 383.148443 204.2
[M+K]+ 404.077778 185.0
[M+H-H2O]+ 348.111880 183.4
[M+HCOO]- 410.112821 198.0
[M+CH3COO]- 424.128471 197.6
[M+Na-2H]- 386.089286 186.7
[M]+ 365.11407142 191.2
[M]- 365.11516858 191.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe