CID 21875535

2-(2-methoxy-4-nitrophenyl)acetic acid

Structural Information

Molecular Formula
C9H9NO5
SMILES
COC1=C(C=CC(=C1)[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C9H9NO5/c1-15-8-5-7(10(13)14)3-2-6(8)4-9(11)12/h2-3,5H,4H2,1H3,(H,11,12)
InChIKey
MRSRVRQXSZHULI-UHFFFAOYSA-N
Compound name
2-(2-methoxy-4-nitrophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

211.04807 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.055346 140.7
[M+Na]+ 234.037288 148.0
[M-H]- 210.040794 143.5
[M+NH4]+ 229.081893 158.0
[M+K]+ 250.011228 143.0
[M+H-H2O]+ 194.045330 139.5
[M+HCOO]- 256.046271 164.8
[M+CH3COO]- 270.061921 178.0
[M+Na-2H]- 232.022736 147.0
[M]+ 211.04752142 141.3
[M]- 211.04861858 141.3
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