CID 11480543

3-fluoro-4-hydroxymethylbenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

400
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

literature stripe

Patent stripe

patents stripe