CID 44437706

Chembl238849

Structural Information

Molecular Formula
C18H17NO6
SMILES
COC1=CC(=C(C=C1C(=O)/C=C/C2=CC(=CC=C2)[N+](=O)[O-])OC)OC
InChI
InChI=1S/C18H17NO6/c1-23-16-11-18(25-3)17(24-2)10-14(16)15(20)8-7-12-5-4-6-13(9-12)19(21)22/h4-11H,1-3H3/b8-7+
InChIKey
ZCWKWKOWFKAYOP-BQYQJAHWSA-N
Compound name
(E)-3-(3-nitrophenyl)-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.1056 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.11288 178.6
[M+Na]+ 366.09482 185.1
[M-H]- 342.09832 185.6
[M+NH4]+ 361.13942 190.9
[M+K]+ 382.06876 178.6
[M+H-H2O]+ 326.10286 174.5
[M+HCOO]- 388.10380 202.6
[M+CH3COO]- 402.11945 206.7
[M+Na-2H]- 364.08027 181.9
[M]+ 343.10505 182.7
[M]- 343.10615 182.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.