CID 69260

Methyl 3-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

686
Patents

181.0375 Da
Monoisotopic Mass

1.9
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