CID 510619

4-[3-[(2-cyano-5-methoxy-3-methyl-phenyl)methoxy]phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C20H17NO6
SMILES
CC1=CC(=CC(=C1C#N)COC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O)OC
InChI
InChI=1S/C20H17NO6/c1-12-6-16(26-2)8-14(17(12)10-21)11-27-15-5-3-4-13(7-15)18(22)9-19(23)20(24)25/h3-8H,9,11H2,1-2H3,(H,24,25)
InChIKey
JPHZEXVABZDBLD-UHFFFAOYSA-N
Compound name
4-[3-[(2-cyano-5-methoxy-3-methylphenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

367.1056 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.11288 186.7
[M+Na]+ 390.09482 195.3
[M-H]- 366.09832 191.0
[M+NH4]+ 385.13942 196.6
[M+K]+ 406.06876 191.5
[M+H-H2O]+ 350.10286 172.3
[M+HCOO]- 412.10380 202.8
[M+CH3COO]- 426.11945 224.9
[M+Na-2H]- 388.08027 184.7
[M]+ 367.10505 186.2
[M]- 367.10615 186.2
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