CID 3631192

2-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile

Structural Information

Molecular Formula
C16H13NO3
SMILES
COC1=C(C=CC(=C1)C=O)OCC2=CC=CC=C2C#N
InChI
InChI=1S/C16H13NO3/c1-19-16-8-12(10-18)6-7-15(16)20-11-14-5-3-2-4-13(14)9-17/h2-8,10H,11H2,1H3
InChIKey
CCYUZGIJWLMYNR-UHFFFAOYSA-N
Compound name
2-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

267.08954 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.09682 161.4
[M+Na]+ 290.07876 172.3
[M-H]- 266.08226 167.1
[M+NH4]+ 285.12336 176.2
[M+K]+ 306.05270 167.2
[M+H-H2O]+ 250.08680 147.4
[M+HCOO]- 312.08774 182.1
[M+CH3COO]- 326.10339 208.4
[M+Na-2H]- 288.06421 165.5
[M]+ 267.08899 160.1
[M]- 267.09009 160.1
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