CID 496354

Nsc686573

Structural Information

Molecular Formula
C14H12Br2S2
SMILES
C1CSC2(S1)C3CC(C4=CC=CC=C34)C(=C2Br)Br
InChI
InChI=1S/C14H12Br2S2/c15-12-10-7-11(9-4-2-1-3-8(9)10)14(13(12)16)17-5-6-18-14/h1-4,10-11H,5-7H2
InChIKey
RHKMQBSXYARXQX-UHFFFAOYSA-N
Compound name
9',10'-dibromospiro[1,3-dithiolane-2,11'-tricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.87473 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.88201 148.8
[M+Na]+ 424.86395 163.0
[M-H]- 400.86745 158.2
[M+NH4]+ 419.90855 173.3
[M+K]+ 440.83789 148.3
[M+H-H2O]+ 384.87199 161.4
[M+HCOO]- 446.87293 155.4
[M+CH3COO]- 460.88858 163.5
[M+Na-2H]- 422.84940 154.4
[M]+ 401.87418 184.2
[M]- 401.87528 184.2
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.