CID 2737076

39911-29-0

Structural Information

Molecular Formula
C12H14N2O3
SMILES
C1CCN(CC1)C2=C(C=C(C=C2)C=O)[N+](=O)[O-]
InChI
InChI=1S/C12H14N2O3/c15-9-10-4-5-11(12(8-10)14(16)17)13-6-2-1-3-7-13/h4-5,8-9H,1-3,6-7H2
InChIKey
BNNMEAFYZHALEC-UHFFFAOYSA-N
Compound name
3-nitro-4-piperidin-1-ylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

234.10045 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.107726 151.2
[M+Na]+ 257.089668 156.1
[M-H]- 233.093174 155.9
[M+NH4]+ 252.134273 166.3
[M+K]+ 273.063608 149.4
[M+H-H2O]+ 217.097710 147.6
[M+HCOO]- 279.098651 172.1
[M+CH3COO]- 293.114301 184.5
[M+Na-2H]- 255.075116 157.1
[M]+ 234.09990142 146.0
[M]- 234.10099858 146.0
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