CID 221513

2,4-dinitrophenylacetic acid

Structural Information

Molecular Formula
C8H6N2O6
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C8H6N2O6/c11-8(12)3-5-1-2-6(9(13)14)4-7(5)10(15)16/h1-2,4H,3H2,(H,11,12)
InChIKey
KCNISYPADDTFDO-UHFFFAOYSA-N
Compound name
2-(2,4-dinitrophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

714
Patents

226.02258 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.029856 144.0
[M+Na]+ 249.011798 150.0
[M-H]- 225.015304 146.6
[M+NH4]+ 244.056403 159.0
[M+K]+ 264.985738 140.8
[M+H-H2O]+ 209.019840 146.9
[M+HCOO]- 271.020781 168.3
[M+CH3COO]- 285.036431 175.4
[M+Na-2H]- 246.997246 151.7
[M]+ 226.02203142 141.1
[M]- 226.02312858 141.1
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

patents stripe