CID 146193

90429-09-7

Structural Information

Molecular Formula
C10H9NO7
SMILES
COC1=C(C=C(C(=C1)C=O)[N+](=O)[O-])OCC(=O)O
InChI
InChI=1S/C10H9NO7/c1-17-8-2-6(4-12)7(11(15)16)3-9(8)18-5-10(13)14/h2-4H,5H2,1H3,(H,13,14)
InChIKey
OWVYIQJYENXHSX-UHFFFAOYSA-N
Compound name
2-(4-formyl-2-methoxy-5-nitrophenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

255.0379 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.04518 148.7
[M+Na]+ 278.02712 156.4
[M-H]- 254.03062 151.7
[M+NH4]+ 273.07172 164.2
[M+K]+ 294.00106 151.7
[M+H-H2O]+ 238.03516 147.1
[M+HCOO]- 300.03610 172.9
[M+CH3COO]- 314.05175 185.7
[M+Na-2H]- 276.01257 154.4
[M]+ 255.03735 152.1
[M]- 255.03845 152.1
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