CID 124881

4-phenylbutyl isothiocyanate

Structural Information

Molecular Formula
C11H13NS
SMILES
C1=CC=C(C=C1)CCCCN=C=S
InChI
InChI=1S/C11H13NS/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChIKey
CCBQOLFAKKAMLD-UHFFFAOYSA-N
Compound name
4-isothiocyanatobutylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

166
Patents

191.07687 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.08415 142.6
[M+Na]+ 214.06609 154.9
[M+NH4]+ 209.11069 152.1
[M+K]+ 230.04003 144.2
[M-H]- 190.06959 146.4
[M+Na-2H]- 212.05154 150.0
[M]+ 191.07632 145.9
[M]- 191.07742 145.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe