CID 11137404

2-nitrocycloheptan-1-one

Structural Information

Molecular Formula
C7H11NO3
SMILES
C1CCC(C(=O)CC1)[N+](=O)[O-]
InChI
InChI=1S/C7H11NO3/c9-7-5-3-1-2-4-6(7)8(10)11/h6H,1-5H2
InChIKey
UHRUAPNWENGYTC-UHFFFAOYSA-N
Compound name
2-nitrocycloheptan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

157.0739 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.08118 129.2
[M+Na]+ 180.06312 132.5
[M-H]- 156.06662 133.4
[M+NH4]+ 175.10772 147.7
[M+K]+ 196.03706 132.9
[M+H-H2O]+ 140.07116 128.8
[M+HCOO]- 202.07210 150.7
[M+CH3COO]- 216.08775 172.3
[M+Na-2H]- 178.04857 135.1
[M]+ 157.07335 121.3
[M]- 157.07445 121.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe