CID 61385066

3-(3-fluoro-4-methoxyphenyl)propanenitrile

Structural Information

Molecular Formula
C10H10FNO
SMILES
COC1=C(C=C(C=C1)CCC#N)F
InChI
InChI=1S/C10H10FNO/c1-13-10-5-4-8(3-2-6-12)7-9(10)11/h4-5,7H,2-3H2,1H3
InChIKey
KPDMMCJTGMZNOK-UHFFFAOYSA-N
Compound name
3-(3-fluoro-4-methoxyphenyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

179.07465 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.081926 133.6
[M+Na]+ 202.063868 144.4
[M-H]- 178.067374 136.0
[M+NH4]+ 197.108473 152.1
[M+K]+ 218.037808 141.4
[M+H-H2O]+ 162.071910 120.9
[M+HCOO]- 224.072851 153.6
[M+CH3COO]- 238.088501 194.7
[M+Na-2H]- 200.049316 139.3
[M]+ 179.07410142 129.8
[M]- 179.07519858 129.8
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