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]+ 226.06293 144.2
[M+Na]+ 248.04487 156.4
[M-H]- 224.04837 148.1
[M+NH4]+ 243.08947 162.3
[M+K]+ 264.01881 152.2
[M+H-H2O]+ 208.05291 133.2
[M+HCOO]- 270.05385 161.1
[M+CH3COO]- 284.06950 201.2
[M+Na-2H]- 246.03032 148.9
[M]+ 225.05510 145.3
[M]- 225.05620 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.