CID 561446

3-benzyloxyphenyl isothiocyanate

Structural Information

Molecular Formula
C14H11NOS
SMILES
C1=CC=C(C=C1)COC2=CC=CC(=C2)N=C=S
InChI
InChI=1S/C14H11NOS/c17-11-15-13-7-4-8-14(9-13)16-10-12-5-2-1-3-6-12/h1-9H,10H2
InChIKey
QJLFNDXMZQJMDL-UHFFFAOYSA-N
Compound name
1-isothiocyanato-3-phenylmethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

241.05614 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.06342 151.7
[M+Na]+ 264.04536 160.0
[M-H]- 240.04886 160.0
[M+NH4]+ 259.08996 170.1
[M+K]+ 280.01930 155.1
[M+H-H2O]+ 224.05340 144.0
[M+HCOO]- 286.05434 174.2
[M+CH3COO]- 300.06999 194.0
[M+Na-2H]- 262.03081 156.9
[M]+ 241.05559 154.5
[M]- 241.05669 154.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe