CID 771483

68109-89-7

Structural Information

Molecular Formula
C12H14N2O4
SMILES
CN(C)/C=C/C1=C(C(=CC=C1)C(=O)OC)[N+](=O)[O-]
InChI
InChI=1S/C12H14N2O4/c1-13(2)8-7-9-5-4-6-10(12(15)18-3)11(9)14(16)17/h4-8H,1-3H3/b8-7+
InChIKey
PPCHVJGFXSDKDO-BQYQJAHWSA-N
Compound name
methyl 3-[(E)-2-(dimethylamino)ethenyl]-2-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

250.09535 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.10263 154.3
[M+Na]+ 273.08457 165.7
[M+NH4]+ 268.12917 160.7
[M+K]+ 289.05851 163.4
[M-H]- 249.08807 156.9
[M+Na-2H]- 271.07002 159.0
[M]+ 250.09480 156.2
[M]- 250.09590 156.2
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