CID 3853570

3-chloro-5-fluoro-4-methoxybenzonitrile

Structural Information

Molecular Formula
C8H5ClFNO
SMILES
COC1=C(C=C(C=C1Cl)C#N)F
InChI
InChI=1S/C8H5ClFNO/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-3H,1H3
InChIKey
DMZLTRBVBZNQKR-UHFFFAOYSA-N
Compound name
3-chloro-5-fluoro-4-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

185.00436 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.011636 130.3
[M+Na]+ 207.993578 143.6
[M-H]- 183.997084 133.3
[M+NH4]+ 203.038183 149.8
[M+K]+ 223.967518 139.2
[M+H-H2O]+ 168.001620 119.1
[M+HCOO]- 230.002561 146.9
[M+CH3COO]- 244.018211 193.7
[M+Na-2H]- 205.979026 136.0
[M]+ 185.00381142 128.1
[M]- 185.00490858 128.1
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