CID 59443763

Methyl 3-(cyclopropylmethoxy)-4-nitrobenzoate

Structural Information

Molecular Formula
C12H13NO5
SMILES
COC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])OCC2CC2
InChI
InChI=1S/C12H13NO5/c1-17-12(14)9-4-5-10(13(15)16)11(6-9)18-7-8-2-3-8/h4-6,8H,2-3,7H2,1H3
InChIKey
XJAGTAYJYBVTIH-UHFFFAOYSA-N
Compound name
methyl 3-(cyclopropylmethoxy)-4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

251.07938 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.08666 156.7
[M+Na]+ 274.06860 170.2
[M+NH4]+ 269.11320 164.3
[M+K]+ 290.04254 168.7
[M-H]- 250.07210 166.8
[M+Na-2H]- 272.05405 164.6
[M]+ 251.07883 162.4
[M]- 251.07993 162.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe