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 149.0
[M+Na]+ 274.06860 157.2
[M-H]- 250.07210 156.7
[M+NH4]+ 269.11320 160.7
[M+K]+ 290.04254 150.9
[M+H-H2O]+ 234.07664 146.6
[M+HCOO]- 296.07758 173.8
[M+CH3COO]- 310.09323 190.8
[M+Na-2H]- 272.05405 154.9
[M]+ 251.07883 153.3
[M]- 251.07993 153.3
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