CID 4323678

4-isothiocyanatophenyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate

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 183.9
[M+Na]+ 380.16546 186.0
[M-H]- 356.16896 182.9
[M+NH4]+ 375.21006 205.1
[M+K]+ 396.13940 181.7
[M+H-H2O]+ 340.17350 176.5
[M+HCOO]- 402.17444 190.6
[M+CH3COO]- 416.19009 191.1
[M+Na-2H]- 378.15091 192.3
[M]+ 357.17569 189.0
[M]- 357.17679 189.0
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