CID 70342

4-nitroperoxybenzoic acid

Structural Information

Molecular Formula
C7H5NO5
SMILES
C1=CC(=CC=C1C(=O)OO)[N+](=O)[O-]
InChI
InChI=1S/C7H5NO5/c9-7(13-12)5-1-3-6(4-2-5)8(10)11/h1-4,12H
InChIKey
ZJAFQAPHWPSKRZ-UHFFFAOYSA-N
Compound name
4-nitrobenzenecarboperoxoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

1292
Patents

183.01677 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.02405 131.9
[M+Na]+ 206.00599 139.2
[M-H]- 182.00949 134.7
[M+NH4]+ 201.05059 150.1
[M+K]+ 221.97993 134.6
[M+H-H2O]+ 166.01403 130.9
[M+HCOO]- 228.01497 156.6
[M+CH3COO]- 242.03062 170.1
[M+Na-2H]- 203.99144 139.8
[M]+ 183.01622 131.2
[M]- 183.01732 131.2
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