CID 3056931

4-phenoxybenzyl thiocyanate

Structural Information

Molecular Formula
C14H11NOS
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)CSC#N
InChI
InChI=1S/C14H11NOS/c15-11-17-10-12-6-8-14(9-7-12)16-13-4-2-1-3-5-13/h1-9H,10H2
InChIKey
HZWXKVPCNDGWFA-UHFFFAOYSA-N
Compound name
(4-phenoxyphenyl)methyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

241.05614 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.063416 158.4
[M+Na]+ 264.045358 169.2
[M-H]- 240.048864 164.5
[M+NH4]+ 259.089963 174.7
[M+K]+ 280.019298 163.3
[M+H-H2O]+ 224.053400 145.1
[M+HCOO]- 286.054341 174.5
[M+CH3COO]- 300.069991 169.6
[M+Na-2H]- 262.030806 162.0
[M]+ 241.05559142 156.1
[M]- 241.05668858 156.1
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