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

15
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 136.1
[M+Na]+ 220.01357 149.0
[M-H]- 196.01707 140.3
[M+NH4]+ 215.05817 155.2
[M+K]+ 235.98751 145.3
[M+H-H2O]+ 180.02161 125.4
[M+HCOO]- 242.02255 153.5
[M+CH3COO]- 256.03820 195.8
[M+Na-2H]- 217.99902 141.7
[M]+ 197.02380 136.5
[M]- 197.02490 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