CID 54711771

Schembl7384268

Structural Information

Molecular Formula
C22H20O3S
SMILES
CC1=CC(=C2CCC3=C(C2=C1)OC(=O)C(=C3O)SCC4=CC=CC=C4)C
InChI
InChI=1S/C22H20O3S/c1-13-10-14(2)16-8-9-17-19(23)21(22(24)25-20(17)18(16)11-13)26-12-15-6-4-3-5-7-15/h3-7,10-11,23H,8-9,12H2,1-2H3
InChIKey
KXIHRCGDHNOHBD-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-4-hydroxy-7,9-dimethyl-5,6-dihydrobenzo[h]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

364.1133 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.12058 183.7
[M+Na]+ 387.10252 193.6
[M-H]- 363.10602 192.0
[M+NH4]+ 382.14712 197.4
[M+K]+ 403.07646 188.2
[M+H-H2O]+ 347.11056 175.6
[M+HCOO]- 409.11150 196.8
[M+CH3COO]- 423.12715 194.5
[M+Na-2H]- 385.08797 186.7
[M]+ 364.11275 188.5
[M]- 364.11385 188.5
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

patents stripe