CID 167731282

Methyl 4-(4-hydroxy-3,5-dinitrophenyl)butanoate

Structural Information

Molecular Formula
C11H12N2O7
SMILES
COC(=O)CCCC1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]
InChI
InChI=1S/C11H12N2O7/c1-20-10(14)4-2-3-7-5-8(12(16)17)11(15)9(6-7)13(18)19/h5-6,15H,2-4H2,1H3
InChIKey
VGFCPNWNRDSCKL-UHFFFAOYSA-N
Compound name
methyl 4-(4-hydroxy-3,5-dinitrophenyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.06445 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.071726 160.9
[M+Na]+ 307.053668 166.3
[M-H]- 283.057174 163.3
[M+NH4]+ 302.098273 176.6
[M+K]+ 323.027608 157.0
[M+H-H2O]+ 267.061710 163.1
[M+HCOO]- 329.062651 190.6
[M+CH3COO]- 343.078301 186.8
[M+Na-2H]- 305.039116 166.8
[M]+ 284.06390142 160.5
[M]- 284.06499858 160.5
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

No patent data available for this compound.