CID 5473542

Nsc662424

Structural Information

Molecular Formula
C18H19N2S
SMILES
C[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)N(C)C
InChI
InChI=1S/C18H19N2S/c1-19(2)15-11-8-14(9-12-15)10-13-18-20(3)16-6-4-5-7-17(16)21-18/h4-13H,1-3H3/q+1
InChIKey
VCZBIKURSGZDKK-UHFFFAOYSA-N
Compound name
N,N-dimethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

8
Patents

295.1269 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.13418 169.7
[M+Na]+ 318.11612 179.7
[M-H]- 294.11962 178.6
[M+NH4]+ 313.16072 187.9
[M+K]+ 334.09006 168.6
[M+H-H2O]+ 278.12416 164.6
[M+HCOO]- 340.12510 189.8
[M+CH3COO]- 354.14075 201.0
[M+Na-2H]- 316.10157 174.1
[M]+ 295.12635 173.7
[M]- 295.12745 173.7
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