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 166.7
[M+Na]+ 298.16000 172.1
[M-H]- 274.16350 170.6
[M+NH4]+ 293.20460 184.1
[M+K]+ 314.13394 166.7
[M+H-H2O]+ 258.16804 159.1
[M+HCOO]- 320.16898 186.2
[M+CH3COO]- 334.18463 205.5
[M+Na-2H]- 296.14545 167.6
[M]+ 275.17023 171.6
[M]- 275.17133 171.6
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