CID 104080

4-(2,4-dinitrophenyl)butanoic acid

Structural Information

Molecular Formula
C10H10N2O6
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CCCC(=O)O
InChI
InChI=1S/C10H10N2O6/c13-10(14)3-1-2-7-4-5-8(11(15)16)6-9(7)12(17)18/h4-6H,1-3H2,(H,13,14)
InChIKey
SWEYUZMSQYUAIL-UHFFFAOYSA-N
Compound name
4-(2,4-dinitrophenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

254.05388 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.061156 153.8
[M+Na]+ 277.043098 159.0
[M-H]- 253.046604 156.1
[M+NH4]+ 272.087703 167.7
[M+K]+ 293.017038 149.3
[M+H-H2O]+ 237.051140 156.3
[M+HCOO]- 299.052081 177.4
[M+CH3COO]- 313.067731 181.3
[M+Na-2H]- 275.028546 160.5
[M]+ 254.05333142 151.6
[M]- 254.05442858 151.6
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

patents stripe