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 173.9
[M+Na]+ 415.98458 186.3
[M-H]- 391.98808 182.7
[M+NH4]+ 411.02918 193.6
[M+K]+ 431.95852 171.7
[M+H-H2O]+ 375.99262 174.1
[M+HCOO]- 437.99356 183.8
[M+CH3COO]- 452.00921 187.0
[M+Na-2H]- 413.97003 178.3
[M]+ 392.99481 197.1
[M]- 392.99591 197.1
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.