CID 617825

206761-68-4

Structural Information

Molecular Formula
C14H11NOS
SMILES
COC1=C(C=C(C=C1)C2=CC=CC=C2)N=C=S
InChI
InChI=1S/C14H11NOS/c1-16-14-8-7-12(9-13(14)15-10-17)11-5-3-2-4-6-11/h2-9H,1H3
InChIKey
TZRMLJYZKZTEFW-UHFFFAOYSA-N
Compound name
2-isothiocyanato-1-methoxy-4-phenylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

241.05614 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.063416 151.5
[M+Na]+ 264.045358 160.6
[M-H]- 240.048864 160.1
[M+NH4]+ 259.089963 170.2
[M+K]+ 280.019298 155.8
[M+H-H2O]+ 224.053400 144.0
[M+HCOO]- 286.054341 173.9
[M+CH3COO]- 300.069991 195.1
[M+Na-2H]- 262.030806 156.0
[M]+ 241.05559142 154.6
[M]- 241.05668858 154.6
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