CID 11436384

Benzophenone-4-isothiocyanate

Structural Information

Molecular Formula
C14H9NOS
SMILES
C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N=C=S
InChI
InChI=1S/C14H9NOS/c16-14(11-4-2-1-3-5-11)12-6-8-13(9-7-12)15-10-17/h1-9H
InChIKey
FMSYGGOEIOBUOR-UHFFFAOYSA-N
Compound name
(4-isothiocyanatophenyl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

296
Patents

239.04048 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.04776 151.3
[M+Na]+ 262.02970 159.5
[M-H]- 238.03320 159.7
[M+NH4]+ 257.07430 169.6
[M+K]+ 278.00364 154.6
[M+H-H2O]+ 222.03774 143.8
[M+HCOO]- 284.03868 172.9
[M+CH3COO]- 298.05433 194.0
[M+Na-2H]- 260.01515 155.4
[M]+ 239.03993 152.8
[M]- 239.04103 152.8
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