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]+ 282.097216 160.5
[M+Na]+ 304.079158 166.3
[M-H]- 280.082664 161.7
[M+NH4]+ 299.123763 174.3
[M+K]+ 320.053098 160.0
[M+H-H2O]+ 264.087200 159.4
[M+HCOO]- 326.088141 180.6
[M+CH3COO]- 340.103791 187.5
[M+Na-2H]- 302.064606 166.0
[M]+ 281.08939142 160.6
[M]- 281.09048858 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.