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]+ 186.01164 130.3
[M+Na]+ 207.99358 143.6
[M-H]- 183.99708 133.3
[M+NH4]+ 203.03818 149.8
[M+K]+ 223.96752 139.2
[M+H-H2O]+ 168.00162 119.1
[M+HCOO]- 230.00256 146.9
[M+CH3COO]- 244.01821 193.7
[M+Na-2H]- 205.97903 136.0
[M]+ 185.00381 128.1
[M]- 185.00491 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