CID 590739

4-decylphenyl isothiocyanate

Structural Information

Molecular Formula
C17H25NS
SMILES
CCCCCCCCCCC1=CC=C(C=C1)N=C=S
InChI
InChI=1S/C17H25NS/c1-2-3-4-5-6-7-8-9-10-16-11-13-17(14-12-16)18-15-19/h11-14H,2-10H2,1H3
InChIKey
KLRFMWXUZQXOFA-UHFFFAOYSA-N
Compound name
1-decyl-4-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

275.17078 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.17806 168.8
[M+Na]+ 298.16000 180.3
[M+NH4]+ 293.20460 177.3
[M+K]+ 314.13394 168.4
[M-H]- 274.16350 172.4
[M+Na-2H]- 296.14545 174.5
[M]+ 275.17023 171.9
[M]- 275.17133 171.9
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