CID 3505429

(3-methyl-4-nitrophenoxy)acetic acid

Structural Information

Molecular Formula
C9H9NO5
SMILES
CC1=C(C=CC(=C1)OCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO5/c1-6-4-7(15-5-9(11)12)2-3-8(6)10(13)14/h2-4H,5H2,1H3,(H,11,12)
InChIKey
ZCGFXEDUXQCHRZ-UHFFFAOYSA-N
Compound name
2-(3-methyl-4-nitrophenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

142
Patents

211.04807 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.05535 140.7
[M+Na]+ 234.03729 148.0
[M-H]- 210.04079 143.5
[M+NH4]+ 229.08189 158.0
[M+K]+ 250.01123 143.0
[M+H-H2O]+ 194.04533 139.5
[M+HCOO]- 256.04627 164.8
[M+CH3COO]- 270.06192 178.0
[M+Na-2H]- 232.02274 147.0
[M]+ 211.04752 141.3
[M]- 211.04862 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

literature stripe

Patent stripe

patents stripe