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]+ 252.086656 149.0
[M+Na]+ 274.068598 157.2
[M-H]- 250.072104 156.7
[M+NH4]+ 269.113203 160.7
[M+K]+ 290.042538 150.9
[M+H-H2O]+ 234.076640 146.6
[M+HCOO]- 296.077581 173.8
[M+CH3COO]- 310.093231 190.8
[M+Na-2H]- 272.054046 154.9
[M]+ 251.07883142 153.3
[M]- 251.07992858 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