CID 3907791

110499-97-3

Structural Information

Molecular Formula
C27H29NS
SMILES
CCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)CCC3=CC=C(C=C3)N=C=S
InChI
InChI=1S/C27H29NS/c1-2-3-4-5-6-22-9-15-25(16-10-22)26-17-11-23(12-18-26)7-8-24-13-19-27(20-14-24)28-21-29/h9-20H,2-8H2,1H3
InChIKey
KXHHFPNEPTUIEF-UHFFFAOYSA-N
Compound name
1-hexyl-4-[4-[2-(4-isothiocyanatophenyl)ethyl]phenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

399.20206 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.20934 201.0
[M+Na]+ 422.19128 217.3
[M+NH4]+ 417.23588 210.3
[M+K]+ 438.16522 202.4
[M-H]- 398.19478 210.1
[M+Na-2H]- 420.17673 212.3
[M]+ 399.20151 206.8
[M]- 399.20261 206.8
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