CID 4154738

92964-17-5

Structural Information

Molecular Formula
C16H15NO6
SMILES
COC1=C(C=C(C(=C1)CC(=O)O)[N+](=O)[O-])OCC2=CC=CC=C2
InChI
InChI=1S/C16H15NO6/c1-22-14-7-12(8-16(18)19)13(17(20)21)9-15(14)23-10-11-5-3-2-4-6-11/h2-7,9H,8,10H2,1H3,(H,18,19)
InChIKey
MGONISJXUIQREH-UHFFFAOYSA-N
Compound name
2-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

317.08994 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.09722 170.2
[M+Na]+ 340.07916 175.8
[M-H]- 316.08266 175.7
[M+NH4]+ 335.12376 182.5
[M+K]+ 356.05310 169.4
[M+H-H2O]+ 300.08720 166.4
[M+HCOO]- 362.08814 193.2
[M+CH3COO]- 376.10379 198.5
[M+Na-2H]- 338.06461 174.8
[M]+ 317.08939 172.2
[M]- 317.09049 172.2
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