CID 22061427

Isobutyl 2-(2-nitrobenzylidene)acetoacetate

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

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