CID 3907791

4-hexyl-4'-[2-(4-isothiocyanatophenyl)ethyl]-1,1'-biphenyl

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 200.2
[M+Na]+ 422.19128 205.9
[M-H]- 398.19478 210.0
[M+NH4]+ 417.23588 212.0
[M+K]+ 438.16522 196.9
[M+H-H2O]+ 382.19932 189.6
[M+HCOO]- 444.20026 219.3
[M+CH3COO]- 458.21591 228.6
[M+Na-2H]- 420.17673 199.7
[M]+ 399.20151 203.8
[M]- 399.20261 203.8
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