CID 15876

3-nitrophenylacetic acid

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

3
References

1147
Patents

181.0375 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.04478 133.7
[M+Na]+ 204.02672 140.7
[M-H]- 180.03022 136.4
[M+NH4]+ 199.07132 152.0
[M+K]+ 220.00066 135.3
[M+H-H2O]+ 164.03476 132.8
[M+HCOO]- 226.03570 157.9
[M+CH3COO]- 240.05135 171.7
[M+Na-2H]- 202.01217 140.9
[M]+ 181.03695 132.1
[M]- 181.03805 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