CID 10334445

Schembl4608555

Structural Information

Molecular Formula
C15H17NO5
SMILES
CC(C)COC(=O)/C(=C/C1=CC=CC=C1[N+](=O)[O-])/C(=O)C
InChI
InChI=1S/C15H17NO5/c1-10(2)9-21-15(18)13(11(3)17)8-12-6-4-5-7-14(12)16(19)20/h4-8,10H,9H2,1-3H3/b13-8+
InChIKey
MGPMEYRPZPIHIL-MDWZMJQESA-N
Compound name
2-methylpropyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

291.1107 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.11798 164.6
[M+Na]+ 314.09992 174.6
[M+NH4]+ 309.14452 169.6
[M+K]+ 330.07386 173.5
[M-H]- 290.10342 165.1
[M+Na-2H]- 312.08537 167.4
[M]+ 291.11015 165.7
[M]- 291.11125 165.7
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