CID 6446684

N 787 (trans)

Structural Information

Molecular Formula
C18H18INS
SMILES
CN(C)CC/C=C/1\C2=CC=CC=C2SC3=C1C=C(C=C3)I
InChI
InChI=1S/C18H18INS/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
DYECWRGZVJLDMA-VGOFMYFVSA-N
Compound name
(3E)-3-(2-iodothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.02048 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.02776 170.7
[M+Na]+ 430.00970 171.1
[M-H]- 406.01320 169.3
[M+NH4]+ 425.05430 184.2
[M+K]+ 445.98364 171.6
[M+H-H2O]+ 390.01774 159.8
[M+HCOO]- 452.01868 182.0
[M+CH3COO]- 466.03433 177.7
[M+Na-2H]- 427.99515 163.1
[M]+ 407.01993 170.2
[M]- 407.02103 170.2
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.