CID 2168548

3-chloro-5-methoxy-4-propoxybenzonitrile

Structural Information

Molecular Formula
C11H12ClNO2
SMILES
CCCOC1=C(C=C(C=C1Cl)C#N)OC
InChI
InChI=1S/C11H12ClNO2/c1-3-4-15-11-9(12)5-8(7-13)6-10(11)14-2/h5-6H,3-4H2,1-2H3
InChIKey
RRKSJUONQCFLEL-UHFFFAOYSA-N
Compound name
3-chloro-5-methoxy-4-propoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.05565 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.062926 144.2
[M+Na]+ 248.044868 156.4
[M-H]- 224.048374 148.1
[M+NH4]+ 243.089473 162.3
[M+K]+ 264.018808 152.2
[M+H-H2O]+ 208.052910 133.2
[M+HCOO]- 270.053851 161.1
[M+CH3COO]- 284.069501 201.2
[M+Na-2H]- 246.030316 148.9
[M]+ 225.05510142 145.3
[M]- 225.05619858 145.3
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

No patent data available for this compound.