CID 44571370

Chembl481573

Structural Information

Molecular Formula
C13H15NO6
SMILES
CC(C)(COC(=O)/C=C/C1=CC(=C(C=C1)O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H15NO6/c1-13(2,14(18)19)8-20-12(17)6-4-9-3-5-10(15)11(16)7-9/h3-7,15-16H,8H2,1-2H3/b6-4+
InChIKey
QZXQSZGIPFIVEX-GQCTYLIASA-N
Compound name
(2-methyl-2-nitropropyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

281.08994 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.09722 160.5
[M+Na]+ 304.07916 166.3
[M-H]- 280.08266 161.7
[M+NH4]+ 299.12376 174.3
[M+K]+ 320.05310 160.0
[M+H-H2O]+ 264.08720 159.4
[M+HCOO]- 326.08814 180.6
[M+CH3COO]- 340.10379 187.5
[M+Na-2H]- 302.06461 166.0
[M]+ 281.08939 160.6
[M]- 281.09049 160.6
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.