CID 147317

C.i. basic blue 54

Structural Information

Molecular Formula
C17H19N4OS
SMILES
C[N+]1=C(SC2=C1C=CC(=C2)OC)N=NC3=CC=C(C=C3)N(C)C
InChI
InChI=1S/C17H19N4OS/c1-20(2)13-7-5-12(6-8-13)18-19-17-21(3)15-10-9-14(22-4)11-16(15)23-17/h5-11H,1-4H3/q+1
InChIKey
WVUKFQBBZVBJRZ-UHFFFAOYSA-N
Compound name
4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

169
Patents

327.12796 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.13524 171.5
[M+Na]+ 350.11718 187.3
[M+NH4]+ 345.16178 181.8
[M+K]+ 366.09112 179.6
[M-H]- 326.12068 180.4
[M+Na-2H]- 348.10263 182.0
[M]+ 327.12741 177.2
[M]- 327.12851 177.2
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