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]+ 198.03163 137.7
[M+Na]+ 220.01357 150.2
[M-H]- 196.01707 140.7
[M+NH4]+ 215.05817 156.1
[M+K]+ 235.98751 145.7
[M+H-H2O]+ 180.02161 127.3
[M+HCOO]- 242.02255 153.8
[M+CH3COO]- 256.03820 193.5
[M+Na-2H]- 217.99902 142.8
[M]+ 197.02380 136.4
[M]- 197.02490 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.