CID 381277

Nsc667713

Structural Information

Molecular Formula
C23H22S
SMILES
CC1=CC=C(C=C1)C2=C3C4CCC(C4)C3=C(S2)C5=CC=C(C=C5)C
InChI
InChI=1S/C23H22S/c1-14-3-7-16(8-4-14)22-20-18-11-12-19(13-18)21(20)23(24-22)17-9-5-15(2)6-10-17/h3-10,18-19H,11-13H2,1-2H3
InChIKey
VUYJQNGDBIDWOQ-UHFFFAOYSA-N
Compound name
3,5-bis(4-methylphenyl)-4-thiatricyclo[5.2.1.02,6]deca-2,5-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.14423 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15151 182.2
[M+Na]+ 353.13345 192.9
[M-H]- 329.13695 194.1
[M+NH4]+ 348.17805 205.7
[M+K]+ 369.10739 186.4
[M+H-H2O]+ 313.14149 178.1
[M+HCOO]- 375.14243 199.6
[M+CH3COO]- 389.15808 194.9
[M+Na-2H]- 351.11890 178.0
[M]+ 330.14368 186.5
[M]- 330.14478 186.5
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.