CID 771483

Benzoic acid, 3-((1e)-2-(dimethylamino)ethenyl)-2-nitro-, methyl ester

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

27
Patents

250.09535 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.102626 154.5
[M+Na]+ 273.084568 160.8
[M-H]- 249.088074 159.7
[M+NH4]+ 268.129173 171.3
[M+K]+ 289.058508 156.1
[M+H-H2O]+ 233.092610 152.2
[M+HCOO]- 295.093551 180.5
[M+CH3COO]- 309.109201 193.7
[M+Na-2H]- 271.070016 159.1
[M]+ 250.09480142 156.1
[M]- 250.09589858 156.1
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