CID 238620

6317-70-0

Structural Information

Molecular Formula
C16H10BrNO2S2
SMILES
C1=CC=C(C=C1)C2=C(SC(=C(S2)Br)C3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H10BrNO2S2/c17-15-13(11-7-3-1-4-8-11)22-16(18(19)20)14(21-15)12-9-5-2-6-10-12/h1-10H
InChIKey
SWKBBSCOHMIXAT-UHFFFAOYSA-N
Compound name
2-bromo-5-nitro-3,6-diphenyl-1,4-dithiine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.93362 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.94090 161.8
[M+Na]+ 413.92284 171.8
[M-H]- 389.92634 173.3
[M+NH4]+ 408.96744 176.8
[M+K]+ 429.89678 153.9
[M+H-H2O]+ 373.93088 164.6
[M+HCOO]- 435.93182 174.2
[M+CH3COO]- 449.94747 206.3
[M+Na-2H]- 411.90829 167.7
[M]+ 390.93307 179.1
[M]- 390.93417 179.1
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.