CID 781898

2-methyl-2-(4-nitrophenyl)propanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

204
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 141.8
[M+Na]+ 232.05802 148.5
[M-H]- 208.06152 144.5
[M+NH4]+ 227.10262 159.1
[M+K]+ 248.03196 143.0
[M+H-H2O]+ 192.06606 141.3
[M+HCOO]- 254.06700 163.9
[M+CH3COO]- 268.08265 178.0
[M+Na-2H]- 230.04347 149.4
[M]+ 209.06825 140.5
[M]- 209.06935 140.5
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