CID 519659

2-biphenyl isothiocyanate

Structural Information

Molecular Formula
C13H9NS
SMILES
C1=CC=C(C=C1)C2=CC=CC=C2N=C=S
InChI
InChI=1S/C13H9NS/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H
InChIKey
OAYSYSIGKCDBKZ-UHFFFAOYSA-N
Compound name
1-isothiocyanato-2-phenylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

211.04558 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.05286 144.6
[M+Na]+ 234.03480 160.1
[M+NH4]+ 229.07940 155.2
[M+K]+ 250.00874 148.6
[M-H]- 210.03830 151.4
[M+Na-2H]- 232.02025 155.8
[M]+ 211.04503 149.4
[M]- 211.04613 149.4
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