CID 90436

24273-19-6

Structural Information

Molecular Formula
C10H10N2O6
SMILES
CCCC(=O)OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C10H10N2O6/c1-2-3-10(13)18-9-5-4-7(11(14)15)6-8(9)12(16)17/h4-6H,2-3H2,1H3
InChIKey
SBVYGYGWGWKSIL-UHFFFAOYSA-N
Compound name
(2,4-dinitrophenyl) butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

254.05388 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.06116 154.7
[M+Na]+ 277.04310 160.4
[M-H]- 253.04660 158.4
[M+NH4]+ 272.08770 169.3
[M+K]+ 293.01704 151.6
[M+H-H2O]+ 237.05114 157.0
[M+HCOO]- 299.05208 179.7
[M+CH3COO]- 313.06773 183.5
[M+Na-2H]- 275.02855 161.7
[M]+ 254.05333 154.1
[M]- 254.05443 154.1
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.