CID 381276

Nsc667712

Structural Information

Molecular Formula
C21H18S
SMILES
C1CC2CC1C3=C(SC(=C23)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C21H18S/c1-3-7-14(8-4-1)20-18-16-11-12-17(13-16)19(18)21(22-20)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2
InChIKey
KYMBUBVYNREWMP-UHFFFAOYSA-N
Compound name
3,5-diphenyl-4-thiatricyclo[5.2.1.02,6]deca-2,5-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.1129 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12018 172.7
[M+Na]+ 325.10212 182.8
[M-H]- 301.10562 184.4
[M+NH4]+ 320.14672 196.9
[M+K]+ 341.07606 176.8
[M+H-H2O]+ 285.11016 168.5
[M+HCOO]- 347.11110 191.0
[M+CH3COO]- 361.12675 185.8
[M+Na-2H]- 323.08757 170.8
[M]+ 302.11235 175.7
[M]- 302.11345 175.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.