CID 65433832

1-fluoro-2-isocyanato-3-methoxybenzene

Structural Information

Molecular Formula
C8H6FNO2
SMILES
COC1=C(C(=CC=C1)F)N=C=O
InChI
InChI=1S/C8H6FNO2/c1-12-7-4-2-3-6(9)8(7)10-5-11/h2-4H,1H3
InChIKey
BJBUBFCTLAOJNX-UHFFFAOYSA-N
Compound name
1-fluoro-2-isocyanato-3-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

167.03825 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.04553 128.1
[M+Na]+ 190.02747 138.1
[M-H]- 166.03097 132.7
[M+NH4]+ 185.07207 149.5
[M+K]+ 206.00141 136.7
[M+H-H2O]+ 150.03551 121.4
[M+HCOO]- 212.03645 155.4
[M+CH3COO]- 226.05210 182.3
[M+Na-2H]- 188.01292 135.8
[M]+ 167.03770 129.9
[M]- 167.03880 129.9
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.