CID 16228034

1-(difluoromethoxy)-3-isocyanatobenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

185.02884 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.036116 131.9
[M+Na]+ 208.018058 140.6
[M-H]- 184.021564 134.6
[M+NH4]+ 203.062663 152.0
[M+K]+ 223.991998 139.3
[M+H-H2O]+ 168.026100 123.9
[M+HCOO]- 230.027041 157.1
[M+CH3COO]- 244.042691 184.8
[M+Na-2H]- 206.003506 138.3
[M]+ 185.02829142 131.4
[M]- 185.02938858 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