CID 6183972

2-(4-(dimethylamino)styryl)-3-ethyl-benzothiazolium iodide

Structural Information

Molecular Formula
C19H21N2S
SMILES
CC[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)N(C)C
InChI
InChI=1S/C19H21N2S/c1-4-21-17-7-5-6-8-18(17)22-19(21)14-11-15-9-12-16(13-10-15)20(2)3/h5-14H,4H2,1-3H3/q+1
InChIKey
YWCGKTACGSLWSG-UHFFFAOYSA-N
Compound name
4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

30
Patents

309.14255 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.14983 174.4
[M+Na]+ 332.13177 183.8
[M-H]- 308.13527 183.0
[M+NH4]+ 327.17637 191.9
[M+K]+ 348.10571 172.5
[M+H-H2O]+ 292.13981 169.0
[M+HCOO]- 354.14075 194.1
[M+CH3COO]- 368.15640 203.9
[M+Na-2H]- 330.11722 178.2
[M]+ 309.14200 178.6
[M]- 309.14310 178.6
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