CID 365374

Nsc632974

Structural Information

Molecular Formula
C20H20OS
SMILES
C=CCCC12CCCC(=O)C1SC3=C2C4=CC=CC=C4C=C3
InChI
InChI=1S/C20H20OS/c1-2-3-12-20-13-6-9-16(21)19(20)22-17-11-10-14-7-4-5-8-15(14)18(17)20/h2,4-5,7-8,10-11,19H,1,3,6,9,12-13H2
InChIKey
OOHNHCSMMCSWHD-UHFFFAOYSA-N
Compound name
11a-but-3-enyl-7a,9,10,11-tetrahydronaphtho[2,1-b][1]benzothiol-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.12347 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.13075 171.9
[M+Na]+ 331.11269 180.3
[M-H]- 307.11619 177.3
[M+NH4]+ 326.15729 194.3
[M+K]+ 347.08663 173.2
[M+H-H2O]+ 291.12073 165.8
[M+HCOO]- 353.12167 184.3
[M+CH3COO]- 367.13732 182.9
[M+Na-2H]- 329.09814 174.4
[M]+ 308.12292 172.5
[M]- 308.12402 172.5
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.