CID 9837749

151860-15-0

Structural Information

Molecular Formula
C12H10N2O4
SMILES
C1=CC=C(C=C1)CN2C(=O)[C@@H]3[C@@H](C3[N+](=O)[O-])C2=O
InChI
InChI=1S/C12H10N2O4/c15-11-8-9(10(8)14(17)18)12(16)13(11)6-7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-,9+,10?
InChIKey
WQIUUYJXPBMPQC-ULKQDVFKSA-N
Compound name
(1S,5R)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

246.06406 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.07134 150.4
[M+Na]+ 269.05328 160.8
[M-H]- 245.05678 157.9
[M+NH4]+ 264.09788 163.8
[M+K]+ 285.02722 151.9
[M+H-H2O]+ 229.06132 148.5
[M+HCOO]- 291.06226 173.4
[M+CH3COO]- 305.07791 190.6
[M+Na-2H]- 267.03873 156.0
[M]+ 246.06351 152.4
[M]- 246.06461 152.4
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