CID 953568

2-(difluoromethoxy)phenyl isothiocyanate

Structural Information

Molecular Formula

C₈H₅F₂NOS

SMILES

C1=CC=C(C(=C1)N=C=S)OC(F)F

InChI

InChI=1S/C8H5F2NOS/c9-8(10)12-7-4-2-1-3-6(7)11-5-13/h1-4,8H

InChIKey

MMEYJNMZRUJHFR-UHFFFAOYSA-N

Compound name

1-(difluoromethoxy)-2-isothiocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 201.006 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	202.013276	135.4
[M+Na]+	223.995218	144.2
[M-H]-	199.998724	138.2
[M+NH4]+	219.039823	155.4
[M+K]+	239.969158	141.2
[M+H-H2O]+	184.003260	127.4
[M+HCOO]-	246.004201	154.8
[M+CH3COO]-	260.019851	186.6
[M+Na-2H]-	221.980666	138.6
[M]+	201.00545142	135.7
[M]-	201.00654858	135.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe