CID 555294

Tricyclo[2.2.1.0(1,4)]heptan-2-one, 6-nitro-

Structural Information

Molecular Formula
C7H7NO3
SMILES
C1C(C23C1(C2)CC3=O)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO3/c9-5-2-6-1-4(8(10)11)7(5,6)3-6/h4H,1-3H2
InChIKey
CJHXZSNHHVZUOA-UHFFFAOYSA-N
Compound name
6-nitrotricyclo[2.2.1.01,4]heptan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

153.04259 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.049866 121.2
[M+Na]+ 176.031808 128.2
[M-H]- 152.035314 129.1
[M+NH4]+ 171.076413 128.8
[M+K]+ 192.005748 129.4
[M+H-H2O]+ 136.039850 113.9
[M+HCOO]- 198.040791 140.9
[M+CH3COO]- 212.056441 187.6
[M+Na-2H]- 174.017256 130.8
[M]+ 153.04204142 138.4
[M]- 153.04313858 138.4
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.