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

62
Patents

234.10045 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.10773 151.2
[M+Na]+ 257.08967 156.1
[M-H]- 233.09317 155.9
[M+NH4]+ 252.13427 166.3
[M+K]+ 273.06361 149.4
[M+H-H2O]+ 217.09771 147.6
[M+HCOO]- 279.09865 172.1
[M+CH3COO]- 293.11430 184.5
[M+Na-2H]- 255.07512 157.1
[M]+ 234.09990 146.0
[M]- 234.10100 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