CID 3637312

117736-18-2

Structural Information

Molecular Formula
C34H47NS
SMILES
CCCCCCCC1CCC(CC1)C2=CC=C(C=C2)CCC3CCC(CC3)C4=CC=C(C=C4)N=C=S
InChI
InChI=1S/C34H47NS/c1-2-3-4-5-6-7-27-10-16-30(17-11-27)31-18-12-28(13-19-31)8-9-29-14-20-32(21-15-29)33-22-24-34(25-23-33)35-26-36/h12-13,18-19,22-25,27,29-30,32H,2-11,14-17,20-21H2,1H3
InChIKey
GBOGSORKZCCKOJ-UHFFFAOYSA-N
Compound name
1-(4-heptylcyclohexyl)-4-[2-[4-(4-isothiocyanatophenyl)cyclohexyl]ethyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

501.34293 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.35021 228.3
[M+Na]+ 524.33215 226.7
[M-H]- 500.33565 237.7
[M+NH4]+ 519.37675 234.8
[M+K]+ 540.30609 217.3
[M+H-H2O]+ 484.34019 215.8
[M+HCOO]- 546.34113 237.7
[M+CH3COO]- 560.35678 248.1
[M+Na-2H]- 522.31760 220.6
[M]+ 501.34238 223.4
[M]- 501.34348 223.4
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