CID 4679582

3028-97-5

Structural Information

Molecular Formula
C19H21N2S
SMILES
CC[N+]1=C(SC2=CC=CC=C21)C=CC3=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-[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

143
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

No literature data available for this compound.

Patent stripe

patents stripe