CID 22061427

Xy27df366b

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-JYRVWZFOSA-N
Compound name
2-methylpropyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 166.3
[M+Na]+ 314.09992 170.7
[M-H]- 290.10342 169.5
[M+NH4]+ 309.14452 180.6
[M+K]+ 330.07386 165.4
[M+H-H2O]+ 274.10796 164.2
[M+HCOO]- 336.10890 187.4
[M+CH3COO]- 350.12455 196.7
[M+Na-2H]- 312.08537 167.1
[M]+ 291.11015 167.1
[M]- 291.11125 167.1
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.