CID 3533590

1-hexyl-4-(4-isothiocyanatophenyl)bicyclo[2.2.2]octane

Structural Information

Molecular Formula
C21H29NS
SMILES
CCCCCCC12CCC(CC1)(CC2)C3=CC=C(C=C3)N=C=S
InChI
InChI=1S/C21H29NS/c1-2-3-4-5-10-20-11-14-21(15-12-20,16-13-20)18-6-8-19(9-7-18)22-17-23/h6-9H,2-5,10-16H2,1H3
InChIKey
QFAIJDOQNIKXJY-UHFFFAOYSA-N
Compound name
1-hexyl-4-(4-isothiocyanatophenyl)bicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

327.20206 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.20934 177.4
[M+Na]+ 350.19128 179.9
[M-H]- 326.19478 176.5
[M+NH4]+ 345.23588 200.0
[M+K]+ 366.16522 174.3
[M+H-H2O]+ 310.19932 169.6
[M+HCOO]- 372.20026 184.7
[M+CH3COO]- 386.21591 185.1
[M+Na-2H]- 348.17673 186.0
[M]+ 327.20151 180.8
[M]- 327.20261 180.8
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