CID 154904

2,2-diphenylethyl isothiocyanate

Structural Information

Molecular Formula
C15H13NS
SMILES
C1=CC=C(C=C1)C(CN=C=S)C2=CC=CC=C2
InChI
InChI=1S/C15H13NS/c17-12-16-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11H2
InChIKey
HCMJWOGOISXSDL-UHFFFAOYSA-N
Compound name
(2-isothiocyanato-1-phenylethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

37
Patents

239.07687 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.08415 153.1
[M+Na]+ 262.06609 159.7
[M-H]- 238.06959 160.8
[M+NH4]+ 257.11069 171.2
[M+K]+ 278.04003 154.6
[M+H-H2O]+ 222.07413 145.3
[M+HCOO]- 284.07507 173.9
[M+CH3COO]- 298.09072 194.8
[M+Na-2H]- 260.05154 157.3
[M]+ 239.07632 153.8
[M]- 239.07742 153.8
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