CID 6437351

Thioxanthene, 2-bromo-9-(3-(dimethylamino)propylylidene)-, hydrochloride, (e)-

Structural Information

Molecular Formula
C18H18BrNS
SMILES
CN(C)CC/C=C/1\C2=CC=CC=C2SC3=C1C=C(C=C3)Br
InChI
InChI=1S/C18H18BrNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7+
InChIKey
IXPKCMNCHLYROC-VGOFMYFVSA-N
Compound name
(3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.03433 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.04161 168.3
[M+Na]+ 382.02355 179.0
[M-H]- 358.02705 176.8
[M+NH4]+ 377.06815 188.1
[M+K]+ 397.99749 165.9
[M+H-H2O]+ 342.03159 167.5
[M+HCOO]- 404.03253 182.5
[M+CH3COO]- 418.04818 181.4
[M+Na-2H]- 380.00900 173.7
[M]+ 359.03378 189.0
[M]- 359.03488 189.0
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.