CID 3049735

Brn 1391363

Structural Information

Molecular Formula
C25H20S
SMILES
C1CC2=C(C3=CC=CC=C31)SC(=CC2C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C25H20S/c1-3-9-18(10-4-1)23-17-24(20-12-5-2-6-13-20)26-25-21-14-8-7-11-19(21)15-16-22(23)25/h1-14,17,23H,15-16H2
InChIKey
JJQWOBQGGGPYDQ-UHFFFAOYSA-N
Compound name
2,4-diphenyl-5,6-dihydro-4H-benzo[h]thiochromene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.12857 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13585 181.3
[M+Na]+ 375.11779 188.4
[M-H]- 351.12129 191.5
[M+NH4]+ 370.16239 196.0
[M+K]+ 391.09173 180.1
[M+H-H2O]+ 335.12583 171.6
[M+HCOO]- 397.12677 195.1
[M+CH3COO]- 411.14242 191.2
[M+Na-2H]- 373.10324 185.5
[M]+ 352.12802 179.3
[M]- 352.12912 179.3
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.