CID 3451472

1-(trans-4-hexylcyclohexyl)-4-isothiocyanatobenzene

Structural Information

Molecular Formula
C19H27NS
SMILES
CCCCCCC1CCC(CC1)C2=CC=C(C=C2)N=C=S
InChI
InChI=1S/C19H27NS/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)20-15-21/h11-14,16-17H,2-10H2,1H3
InChIKey
STLICVZWECVJDT-UHFFFAOYSA-N
Compound name
1-(4-hexylcyclohexyl)-4-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

303
Patents

301.18643 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.19371 173.0
[M+Na]+ 324.17565 176.8
[M-H]- 300.17915 179.4
[M+NH4]+ 319.22025 189.0
[M+K]+ 340.14959 171.0
[M+H-H2O]+ 284.18369 164.7
[M+HCOO]- 346.18463 189.2
[M+CH3COO]- 360.20028 209.2
[M+Na-2H]- 322.16110 172.1
[M]+ 301.18588 172.3
[M]- 301.18698 172.3
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