CID 411522

Nsc34821

Structural Information

Molecular Formula
C12H14N2O3
SMILES
CN(C)CC(=C)C(=O)C1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C12H14N2O3/c1-9(8-13(2)3)12(15)10-6-4-5-7-11(10)14(16)17/h4-7H,1,8H2,2-3H3
InChIKey
IOPCQMZVGSFLSH-UHFFFAOYSA-N
Compound name
2-[(dimethylamino)methyl]-1-(2-nitrophenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.10045 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.10773 151.3
[M+Na]+ 257.08967 156.5
[M-H]- 233.09317 156.1
[M+NH4]+ 252.13427 168.3
[M+K]+ 273.06361 151.7
[M+H-H2O]+ 217.09771 149.2
[M+HCOO]- 279.09865 176.2
[M+CH3COO]- 293.11430 192.6
[M+Na-2H]- 255.07512 155.2
[M]+ 234.09990 150.7
[M]- 234.10100 150.7
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

No patent data available for this compound.