CID 3415762

3-chloro-5-methoxy-4-(propan-2-yloxy)benzonitrile

Structural Information

Molecular Formula
C11H12ClNO2
SMILES
CC(C)OC1=C(C=C(C=C1Cl)C#N)OC
InChI
InChI=1S/C11H12ClNO2/c1-7(2)15-11-9(12)4-8(6-13)5-10(11)14-3/h4-5,7H,1-3H3
InChIKey
WMMYRTPTGMOELR-UHFFFAOYSA-N
Compound name
3-chloro-5-methoxy-4-propan-2-yloxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

225.05565 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.06293 145.0
[M+Na]+ 248.04487 156.9
[M-H]- 224.04837 149.0
[M+NH4]+ 243.08947 163.0
[M+K]+ 264.01881 153.1
[M+H-H2O]+ 208.05291 134.0
[M+HCOO]- 270.05385 161.0
[M+CH3COO]- 284.06950 201.9
[M+Na-2H]- 246.03032 148.5
[M]+ 225.05510 145.5
[M]- 225.05620 145.5
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

patents stripe