CID 2775136

2-chloro-3,4-dimethoxybenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

literature stripe

Patent stripe

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