CID 838329

3-chloro-4,5-dimethoxybenzonitrile

Structural Information

Molecular Formula
C9H8ClNO2
SMILES
COC1=C(C(=CC(=C1)C#N)Cl)OC
InChI
InChI=1S/C9H8ClNO2/c1-12-8-4-6(5-11)3-7(10)9(8)13-2/h3-4H,1-2H3
InChIKey
FYVNQNKFUPQFLQ-UHFFFAOYSA-N
Compound name
3-chloro-4,5-dimethoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

197.02435 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.03163 134.4
[M+Na]+ 220.01357 148.2
[M+NH4]+ 215.05817 139.8
[M+K]+ 235.98751 138.6
[M-H]- 196.01707 129.4
[M+Na-2H]- 217.99902 139.1
[M]+ 197.02380 134.4
[M]- 197.02490 134.4
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