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]+ 186.036116 130.4
[M+Na]+ 208.018058 141.3
[M-H]- 184.021564 133.9
[M+NH4]+ 203.062663 151.2
[M+K]+ 223.991998 139.5
[M+H-H2O]+ 168.026100 122.9
[M+HCOO]- 230.027041 156.6
[M+CH3COO]- 244.042691 186.3
[M+Na-2H]- 206.003506 136.8
[M]+ 185.02829142 131.3
[M]- 185.02938858 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.