CID 2063495

1-(difluoromethoxy)-4-isothiocyanatobenzene

Structural Information

Molecular Formula
C8H5F2NOS
SMILES
C1=CC(=CC=C1N=C=S)OC(F)F
InChI
InChI=1S/C8H5F2NOS/c9-8(10)12-7-3-1-6(2-4-7)11-5-13/h1-4,8H
InChIKey
WSXQLHDOWYXTMQ-UHFFFAOYSA-N
Compound name
1-(difluoromethoxy)-4-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

52
Patents

201.006 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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