CID 13243

4-nitrophenyl acetate

Structural Information

Molecular Formula
C8H7NO4
SMILES
CC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3
InChIKey
QAUUDNIGJSLPSX-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

439
References

4693
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 146.6
[M+NH4]+ 199.07132 141.4
[M+K]+ 220.00066 144.2
[M-H]- 180.03022 136.2
[M+Na-2H]- 202.01217 139.9
[M]+ 181.03695 136.0
[M]- 181.03805 136.0
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