CID 213523

Brn 1325044

Structural Information

Molecular Formula
C22H32O2S
SMILES
CCCCCC(C)C(C)C1=CC(=C2C3=C(C(OC2=C1)(C)C)SCC3)O
InChI
InChI=1S/C22H32O2S/c1-6-7-8-9-14(2)15(3)16-12-18(23)20-17-10-11-25-21(17)22(4,5)24-19(20)13-16/h12-15,23H,6-11H2,1-5H3
InChIKey
PZDFHHSXZRIAEF-UHFFFAOYSA-N
Compound name
4,4-dimethyl-7-(3-methyloctan-2-yl)-1,2-dihydrothieno[2,3-c]chromen-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

360.2123 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.21958 188.7
[M+Na]+ 383.20152 194.8
[M-H]- 359.20502 192.5
[M+NH4]+ 378.24612 206.5
[M+K]+ 399.17546 190.9
[M+H-H2O]+ 343.20956 183.8
[M+HCOO]- 405.21050 197.2
[M+CH3COO]- 419.22615 216.9
[M+Na-2H]- 381.18697 186.4
[M]+ 360.21175 193.5
[M]- 360.21285 193.5
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

patents stripe