CID 595323

92412-67-4

Structural Information

Molecular Formula
C16H21NS
SMILES
CCCC1CCC(CC1)C2=CC=C(C=C2)N=C=S
InChI
InChI=1S/C16H21NS/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)17-12-18/h8-11,13-14H,2-7H2,1H3
InChIKey
IPCQSBSEIBDYIY-UHFFFAOYSA-N
Compound name
1-isothiocyanato-4-(4-propylcyclohexyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

167
Patents

259.13947 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.146746 160.0
[M+Na]+ 282.128688 165.1
[M-H]- 258.132194 167.1
[M+NH4]+ 277.173293 177.8
[M+K]+ 298.102628 160.1
[M+H-H2O]+ 242.136730 152.4
[M+HCOO]- 304.137671 177.2
[M+CH3COO]- 318.153321 200.2
[M+Na-2H]- 280.114136 160.6
[M]+ 259.13892142 158.2
[M]- 259.14001858 158.2
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