CID 20506456

2,5-dichloro-4-methoxybenzonitrile

Structural Information

Molecular Formula
C8H5Cl2NO
SMILES
COC1=C(C=C(C(=C1)Cl)C#N)Cl
InChI
InChI=1S/C8H5Cl2NO/c1-12-8-3-6(9)5(4-11)2-7(8)10/h2-3H,1H3
InChIKey
UUNFJRVRZCULIU-UHFFFAOYSA-N
Compound name
2,5-dichloro-4-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

200.97482 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.98210 135.9
[M+Na]+ 223.96404 149.8
[M-H]- 199.96754 139.6
[M+NH4]+ 219.00864 155.2
[M+K]+ 239.93798 144.1
[M+H-H2O]+ 183.97208 126.4
[M+HCOO]- 245.97302 148.9
[M+CH3COO]- 259.98867 195.5
[M+Na-2H]- 221.94949 141.2
[M]+ 200.97427 135.6
[M]- 200.97537 135.6
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