CID 6437955

N 771

Structural Information

Molecular Formula
C18H17BrClNS
SMILES
CN(C)CC/C=C/1\C2=C(C=CC(=C2)Cl)SC3=C1C=C(C=C3)Br
InChI
InChI=1S/C18H17BrClNS/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/b14-4-
InChIKey
MGRQFCUTXDHDBE-CPSFFCFKSA-N
Compound name
(3E)-3-(2-bromo-7-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.99536 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.00264 166.7
[M+Na]+ 415.98458 172.8
[M+NH4]+ 411.02918 174.0
[M+K]+ 431.95852 167.8
[M-H]- 391.98808 170.6
[M+Na-2H]- 413.97003 171.1
[M]+ 392.99481 168.5
[M]- 392.99591 168.5
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

No patent data available for this compound.