CID 132168642

3-nitro-4-(2-oxopropyl)benzoic acid

Structural Information

Molecular Formula
C10H9NO5
SMILES
CC(=O)CC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C10H9NO5/c1-6(12)4-7-2-3-8(10(13)14)5-9(7)11(15)16/h2-3,5H,4H2,1H3,(H,13,14)
InChIKey
LERFZJDPHOMQHD-UHFFFAOYSA-N
Compound name
3-nitro-4-(2-oxopropyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

179
Patents

223.04807 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.055346 143.6
[M+Na]+ 246.037288 150.6
[M-H]- 222.040794 146.4
[M+NH4]+ 241.081893 160.3
[M+K]+ 262.011228 145.2
[M+H-H2O]+ 206.045330 142.5
[M+HCOO]- 268.046271 166.6
[M+CH3COO]- 282.061921 180.9
[M+Na-2H]- 244.022736 148.3
[M]+ 223.04752142 143.2
[M]- 223.04861858 143.2
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

patents stripe