CID 4323678

121235-90-3

Structural Information

Molecular Formula
C21H27NO2S
SMILES
CCCCCC12CCC(CC1)(CC2)C(=O)OC3=CC=C(C=C3)N=C=S
InChI
InChI=1S/C21H27NO2S/c1-2-3-4-9-20-10-13-21(14-11-20,15-12-20)19(23)24-18-7-5-17(6-8-18)22-16-25/h5-8H,2-4,9-15H2,1H3
InChIKey
BXZVNXOHCXCVAG-UHFFFAOYSA-N
Compound name
(4-isothiocyanatophenyl) 4-pentylbicyclo[2.2.2]octane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

357.17624 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.18352 183.3
[M+Na]+ 380.16546 192.3
[M+NH4]+ 375.21006 195.8
[M+K]+ 396.13940 177.7
[M-H]- 356.16896 183.8
[M+Na-2H]- 378.15091 185.9
[M]+ 357.17569 185.4
[M]- 357.17679 185.4
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