CID 16741

2-phenylethyl isothiocyanate

Structural Information

Molecular Formula
C9H9NS
SMILES
C1=CC=C(C=C1)CCN=C=S
InChI
InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKey
IZJDOKYDEWTZSO-UHFFFAOYSA-N
Compound name
2-isothiocyanatoethylbenzene
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

689
References

2979
Patents

163.04558 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.05286 131.6
[M+Na]+ 186.03480 139.6
[M-H]- 162.03830 136.8
[M+NH4]+ 181.07940 153.3
[M+K]+ 202.00874 136.4
[M+H-H2O]+ 146.04284 125.5
[M+HCOO]- 208.04378 153.8
[M+CH3COO]- 222.05943 180.3
[M+Na-2H]- 184.02025 137.3
[M]+ 163.04503 133.3
[M]- 163.04613 133.3
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