CID 71695321

1,4-difluoro-2-isocyanato-5-methoxybenzene

Structural Information

Molecular Formula
C8H5F2NO2
SMILES
COC1=C(C=C(C(=C1)F)N=C=O)F
InChI
InChI=1S/C8H5F2NO2/c1-13-8-3-5(9)7(11-4-12)2-6(8)10/h2-3H,1H3
InChIKey
ZTPBHFHZVDVDSK-UHFFFAOYSA-N
Compound name
1,4-difluoro-2-isocyanato-5-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.02884 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.03612 130.4
[M+Na]+ 208.01806 141.3
[M-H]- 184.02156 133.9
[M+NH4]+ 203.06266 151.2
[M+K]+ 223.99200 139.5
[M+H-H2O]+ 168.02610 122.9
[M+HCOO]- 230.02704 156.6
[M+CH3COO]- 244.04269 186.3
[M+Na-2H]- 206.00351 136.8
[M]+ 185.02829 131.3
[M]- 185.02939 131.3
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

No patent data available for this compound.