CID 164946942

Rm28

Structural Information

Molecular Formula
C20H23N2OS
SMILES
CC[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)N(C)CCO
InChI
InChI=1S/C20H23N2OS/c1-3-22-18-6-4-5-7-19(18)24-20(22)13-10-16-8-11-17(12-9-16)21(2)14-15-23/h4-13,23H,3,14-15H2,1-2H3/q+1
InChIKey
WYMSMYQUZYTOSZ-UHFFFAOYSA-N
Compound name
2-[4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.1531 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.16038 182.2
[M+Na]+ 362.14232 190.4
[M-H]- 338.14582 189.2
[M+NH4]+ 357.18692 197.7
[M+K]+ 378.11626 178.6
[M+H-H2O]+ 322.15036 176.7
[M+HCOO]- 384.15130 200.3
[M+CH3COO]- 398.16695 206.2
[M+Na-2H]- 360.12777 185.4
[M]+ 339.15255 186.3
[M]- 339.15365 186.3
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

No patent data available for this compound.