CID 12083

Methyl 4-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

6
References

1236
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 133.8
[M+Na]+ 204.02672 141.4
[M-H]- 180.03022 137.9
[M+NH4]+ 199.07132 152.9
[M+K]+ 220.00066 136.9
[M+H-H2O]+ 164.03476 132.7
[M+HCOO]- 226.03570 159.6
[M+CH3COO]- 240.05135 173.8
[M+Na-2H]- 202.01217 141.5
[M]+ 181.03695 134.0
[M]- 181.03805 134.0
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