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]+ 251.10263 154.5
[M+Na]+ 273.08457 160.8
[M-H]- 249.08807 159.7
[M+NH4]+ 268.12917 171.3
[M+K]+ 289.05851 156.1
[M+H-H2O]+ 233.09261 152.2
[M+HCOO]- 295.09355 180.5
[M+CH3COO]- 309.10920 193.7
[M+Na-2H]- 271.07002 159.1
[M]+ 250.09480 156.1
[M]- 250.09590 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