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

19
Patents

197.02435 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.031626 136.1
[M+Na]+ 220.013568 149.0
[M-H]- 196.017074 140.3
[M+NH4]+ 215.058173 155.2
[M+K]+ 235.987508 145.3
[M+H-H2O]+ 180.021610 125.4
[M+HCOO]- 242.022551 153.5
[M+CH3COO]- 256.038201 195.8
[M+Na-2H]- 217.999016 141.7
[M]+ 197.02380142 136.5
[M]- 197.02489858 136.5
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