CID 6439690

16260-06-3

Structural Information

Molecular Formula
C18H18ClNOS
SMILES
CN(C)CC/C=C\1/C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)Cl
InChI
InChI=1S/C18H18ClNOS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)22(21)18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7-
InChIKey
FIRHWYHHSBEFJB-AUWJEWJLSA-N
Compound name
(3Z)-3-(2-chloro-10-oxothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

331.07977 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.087046 172.6
[M+Na]+ 354.068988 182.1
[M-H]- 330.072494 179.2
[M+NH4]+ 349.113593 191.0
[M+K]+ 370.042928 175.4
[M+H-H2O]+ 314.077030 166.5
[M+HCOO]- 376.077971 184.7
[M+CH3COO]- 390.093621 184.2
[M+Na-2H]- 352.054436 175.6
[M]+ 331.07922142 178.4
[M]- 331.08031858 178.4
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

No patent data available for this compound.