CID 271552

37777-71-2

Structural Information

Molecular Formula
C8H6ClNO4
SMILES
C1=CC(=C(C=C1Cl)[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C8H6ClNO4/c9-6-2-1-5(3-8(11)12)7(4-6)10(13)14/h1-2,4H,3H2,(H,11,12)
InChIKey
FLZUSUKBKOZJLG-UHFFFAOYSA-N
Compound name
2-(4-chloro-2-nitrophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

88
Patents

214.99854 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.00582 139.4
[M+Na]+ 237.98776 147.8
[M-H]- 213.99126 142.1
[M+NH4]+ 233.03236 157.5
[M+K]+ 253.96170 140.7
[M+H-H2O]+ 197.99580 139.9
[M+HCOO]- 259.99674 159.1
[M+CH3COO]- 274.01239 176.8
[M+Na-2H]- 235.97321 145.5
[M]+ 214.99799 140.4
[M]- 214.99909 140.4
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