CID 77337

2-nitrophenylacetic acid

Structural Information

Molecular Formula
C8H7NO4
SMILES
C1=CC=C(C(=C1)CC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)
InChIKey
WMUZDBZPDLHUMW-UHFFFAOYSA-N
Compound name
2-(2-nitrophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

18
References

2642
Patents

181.0375 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.044776 133.7
[M+Na]+ 204.026718 140.7
[M-H]- 180.030224 136.4
[M+NH4]+ 199.071323 152.0
[M+K]+ 220.000658 135.3
[M+H-H2O]+ 164.034760 132.8
[M+HCOO]- 226.035701 157.9
[M+CH3COO]- 240.051351 171.7
[M+Na-2H]- 202.012166 140.9
[M]+ 181.03695142 132.1
[M]- 181.03804858 132.1
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