CID 117387

Brn 0623276

Structural Information

Molecular Formula
C14H17N3O3
SMILES
CN1CC2CCC(C1)N2C(=O)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C14H17N3O3/c1-15-8-10-6-7-11(9-15)16(10)14(18)12-4-2-3-5-13(12)17(19)20/h2-5,10-11H,6-9H2,1H3
InChIKey
MVHSJESGFPGIJJ-UHFFFAOYSA-N
Compound name
(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(2-nitrophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.12698 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.13426 162.1
[M+Na]+ 298.11620 167.0
[M-H]- 274.11970 165.1
[M+NH4]+ 293.16080 177.7
[M+K]+ 314.09014 159.9
[M+H-H2O]+ 258.12424 158.6
[M+HCOO]- 320.12518 178.8
[M+CH3COO]- 334.14083 193.6
[M+Na-2H]- 296.10165 166.2
[M]+ 275.12643 157.7
[M]- 275.12753 157.7
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

patents stripe