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

712
Patents

226.02258 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.02986 144.0
[M+Na]+ 249.01180 150.0
[M-H]- 225.01530 146.6
[M+NH4]+ 244.05640 159.0
[M+K]+ 264.98574 140.8
[M+H-H2O]+ 209.01984 146.9
[M+HCOO]- 271.02078 168.3
[M+CH3COO]- 285.03643 175.4
[M+Na-2H]- 246.99725 151.7
[M]+ 226.02203 141.1
[M]- 226.02313 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.