CID 3033794

Nsc664552

Structural Information

Molecular Formula
C13H14N2O3
SMILES
CN(C)/C=C/1\CCC2=C(C1=O)C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H14N2O3/c1-14(2)8-10-4-3-9-5-6-11(15(17)18)7-12(9)13(10)16/h5-8H,3-4H2,1-2H3/b10-8+
InChIKey
KNKORHOLTZAGFJ-CSKARUKUSA-N
Compound name
(2E)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.10045 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.10773 152.0
[M+Na]+ 269.08967 158.1
[M-H]- 245.09317 157.6
[M+NH4]+ 264.13427 169.9
[M+K]+ 285.06361 151.9
[M+H-H2O]+ 229.09771 149.9
[M+HCOO]- 291.09865 175.3
[M+CH3COO]- 305.11430 194.0
[M+Na-2H]- 267.07512 158.0
[M]+ 246.09990 149.6
[M]- 246.10100 149.6
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.