CID 5467695

Nsc657878

Structural Information

Molecular Formula
C19H17NO4
SMILES
COC1=C(C=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)OCC#N)OC
InChI
InChI=1S/C19H17NO4/c1-22-18-10-6-15(13-19(18)23-2)17(21)9-5-14-3-7-16(8-4-14)24-12-11-20/h3-10,13H,12H2,1-2H3/b9-5+
InChIKey
PRPWDUWRKBHKDB-WEVVVXLNSA-N
Compound name
2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.11575 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.123026 177.0
[M+Na]+ 346.104968 186.5
[M-H]- 322.108474 182.3
[M+NH4]+ 341.149573 189.5
[M+K]+ 362.078908 181.4
[M+H-H2O]+ 306.113010 162.3
[M+HCOO]- 368.113951 196.1
[M+CH3COO]- 382.129601 217.8
[M+Na-2H]- 344.090416 178.5
[M]+ 323.11520142 176.6
[M]- 323.11629858 176.6
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.