CID 3047986

N 785

Structural Information

Molecular Formula
C18H17Br2NS
SMILES
CN(C)CCC=C1C2=C(C=CC(=C2)Br)SC3=C1C=C(C=C3)Br
InChI
InChI=1S/C18H17Br2NS/c1-21(2)9-3-4-14-15-10-12(19)5-7-17(15)22-18-8-6-13(20)11-16(14)18/h4-8,10-11H,3,9H2,1-2H3
InChIKey
DVQWMSURJJRIFQ-UHFFFAOYSA-N
Compound name
3-(2,7-dibromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.94485 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.95213 162.6
[M+Na]+ 459.93407 172.8
[M-H]- 435.93757 171.2
[M+NH4]+ 454.97867 180.1
[M+K]+ 475.90801 156.5
[M+H-H2O]+ 419.94211 170.2
[M+HCOO]- 481.94305 172.8
[M+CH3COO]- 495.95870 175.2
[M+Na-2H]- 457.91952 167.9
[M]+ 436.94430 198.5
[M]- 436.94540 198.5
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

patents stripe