CID 81284996

1-fluoro-4-isocyanato-2-methoxybenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

167.03825 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.045526 128.1
[M+Na]+ 190.027468 138.1
[M-H]- 166.030974 132.7
[M+NH4]+ 185.072073 149.5
[M+K]+ 206.001408 136.7
[M+H-H2O]+ 150.035510 121.4
[M+HCOO]- 212.036451 155.4
[M+CH3COO]- 226.052101 182.3
[M+Na-2H]- 188.012916 135.8
[M]+ 167.03770142 129.9
[M]- 167.03879858 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

patents stripe