CID 43165064

4-fluoro-3-(hydroxymethyl)benzonitrile

Structural Information

Molecular Formula
C8H6FNO
SMILES
C1=CC(=C(C=C1C#N)CO)F
InChI
InChI=1S/C8H6FNO/c9-8-2-1-6(4-10)3-7(8)5-11/h1-3,11H,5H2
InChIKey
XNUXONXEQMBVLJ-UHFFFAOYSA-N
Compound name
4-fluoro-3-(hydroxymethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

151.04333 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.050606 127.1
[M+Na]+ 174.032548 138.3
[M-H]- 150.036054 128.7
[M+NH4]+ 169.077153 146.0
[M+K]+ 190.006488 135.0
[M+H-H2O]+ 134.040590 115.1
[M+HCOO]- 196.041531 146.4
[M+CH3COO]- 210.057181 186.8
[M+Na-2H]- 172.017996 133.2
[M]+ 151.04278142 121.0
[M]- 151.04387858 121.0
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