CID 2455014

3-chloro-5-ethoxy-4-hydroxybenzonitrile

Structural Information

Molecular Formula
C9H8ClNO2
SMILES
CCOC1=C(C(=CC(=C1)C#N)Cl)O
InChI
InChI=1S/C9H8ClNO2/c1-2-13-8-4-6(5-11)3-7(10)9(8)12/h3-4,12H,2H2,1H3
InChIKey
BJQSBBHDXHABFK-UHFFFAOYSA-N
Compound name
3-chloro-5-ethoxy-4-hydroxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

197.02435 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.031626 137.7
[M+Na]+ 220.013568 150.2
[M-H]- 196.017074 140.7
[M+NH4]+ 215.058173 156.1
[M+K]+ 235.987508 145.7
[M+H-H2O]+ 180.021610 127.3
[M+HCOO]- 242.022551 153.8
[M+CH3COO]- 256.038201 193.5
[M+Na-2H]- 217.999016 142.8
[M]+ 197.02380142 136.4
[M]- 197.02489858 136.4
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

No patent data available for this compound.