CID 131530966

2-fluoro-4-(hydroxymethyl)-6-methoxybenzonitrile

Structural Information

Molecular Formula
C9H8FNO2
SMILES
COC1=C(C(=CC(=C1)CO)F)C#N
InChI
InChI=1S/C9H8FNO2/c1-13-9-3-6(5-12)2-8(10)7(9)4-11/h2-3,12H,5H2,1H3
InChIKey
YDHCKXFPFBKZKF-UHFFFAOYSA-N
Compound name
2-fluoro-4-(hydroxymethyl)-6-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

181.05391 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.061186 133.0
[M+Na]+ 204.043128 144.5
[M-H]- 180.046634 134.7
[M+NH4]+ 199.087733 151.0
[M+K]+ 220.017068 141.7
[M+H-H2O]+ 164.051170 120.8
[M+HCOO]- 226.052111 152.2
[M+CH3COO]- 240.067761 192.5
[M+Na-2H]- 202.028576 138.0
[M]+ 181.05336142 128.8
[M]- 181.05445858 128.8
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