CID 2733371

1-(difluoromethoxy)-4-isocyanatobenzene

Structural Information

Molecular Formula
C8H5F2NO2
SMILES
C1=CC(=CC=C1N=C=O)OC(F)F
InChI
InChI=1S/C8H5F2NO2/c9-8(10)13-7-3-1-6(2-4-7)11-5-12/h1-4,8H
InChIKey
XLUSNOUGZQJPRN-UHFFFAOYSA-N
Compound name
1-(difluoromethoxy)-4-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

341
Patents

185.02884 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.03612 131.9
[M+Na]+ 208.01806 140.6
[M-H]- 184.02156 134.6
[M+NH4]+ 203.06266 152.0
[M+K]+ 223.99200 139.3
[M+H-H2O]+ 168.02610 123.9
[M+HCOO]- 230.02704 157.1
[M+CH3COO]- 244.04269 184.8
[M+Na-2H]- 206.00351 138.3
[M]+ 185.02829 131.4
[M]- 185.02939 131.4
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