CID 151940

14922-36-2

Structural Information

Molecular Formula
C8H5NO5
SMILES
C1=CC(=CC=C1C(=O)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C8H5NO5/c10-7(8(11)12)5-1-3-6(4-2-5)9(13)14/h1-4H,(H,11,12)
InChIKey
RREPYIWLDJQENS-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

151
Patents

195.01677 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.02405 134.8
[M+Na]+ 218.00599 141.7
[M-H]- 194.00949 137.6
[M+NH4]+ 213.05059 152.3
[M+K]+ 233.97993 136.7
[M+H-H2O]+ 178.01403 133.8
[M+HCOO]- 240.01497 158.5
[M+CH3COO]- 254.03062 173.6
[M+Na-2H]- 215.99144 141.1
[M]+ 195.01622 133.3
[M]- 195.01732 133.3
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