CID 23274142

2-(4-chloro-3-nitrophenoxy)acetic acid

Structural Information

Molecular Formula
C8H6ClNO5
SMILES
C1=CC(=C(C=C1OCC(=O)O)[N+](=O)[O-])Cl
InChI
InChI=1S/C8H6ClNO5/c9-6-2-1-5(15-4-8(11)12)3-7(6)10(13)14/h1-3H,4H2,(H,11,12)
InChIKey
NNDWXLRSQALFKC-UHFFFAOYSA-N
Compound name
2-(4-chloro-3-nitrophenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

230.99345 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.00073 142.0
[M+Na]+ 253.98267 150.2
[M-H]- 229.98617 144.7
[M+NH4]+ 249.02727 159.3
[M+K]+ 269.95661 143.7
[M+H-H2O]+ 213.99071 142.2
[M+HCOO]- 275.99165 161.9
[M+CH3COO]- 290.00730 178.9
[M+Na-2H]- 251.96812 148.3
[M]+ 230.99290 144.3
[M]- 230.99400 144.3
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