CID 24047

2-(4-nitrophenyl)butyric acid

Structural Information

Molecular Formula
C10H11NO4
SMILES
CCC(C1=CC=C(C=C1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C10H11NO4/c1-2-9(10(12)13)7-3-5-8(6-4-7)11(14)15/h3-6,9H,2H2,1H3,(H,12,13)
InChIKey
XBGNOMBPRQVJSR-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1311
Patents

209.0688 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.07608 142.9
[M+Na]+ 232.05802 148.9
[M-H]- 208.06152 145.3
[M+NH4]+ 227.10262 160.0
[M+K]+ 248.03196 143.5
[M+H-H2O]+ 192.06606 141.8
[M+HCOO]- 254.06700 165.5
[M+CH3COO]- 268.08265 178.6
[M+Na-2H]- 230.04347 147.9
[M]+ 209.06825 141.5
[M]- 209.06935 141.5
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