CID 510159

N-(3,4-dihydro-2h-pyran-2-ylmethyl)-3,5-dinitro-benzamide

Structural Information

Molecular Formula
C13H13N3O6
SMILES
C1CC(OC=C1)CNC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H13N3O6/c17-13(14-8-12-3-1-2-4-22-12)9-5-10(15(18)19)7-11(6-9)16(20)21/h2,4-7,12H,1,3,8H2,(H,14,17)
InChIKey
XMCSGZVULGPZJA-UHFFFAOYSA-N
Compound name
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.08044 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.08772 167.3
[M+Na]+ 330.06966 169.3
[M-H]- 306.07316 173.6
[M+NH4]+ 325.11426 177.3
[M+K]+ 346.04360 160.4
[M+H-H2O]+ 290.07770 167.5
[M+HCOO]- 352.07864 189.8
[M+CH3COO]- 366.09429 194.0
[M+Na-2H]- 328.05511 175.1
[M]+ 307.07989 162.4
[M]- 307.08099 162.4
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.