CID 494732

Nsc630256

Structural Information

Molecular Formula
C13H12ClNO2
SMILES
C1C2C=CC1C(C2C3=CC=CC=C3Cl)[N+](=O)[O-]
InChI
InChI=1S/C13H12ClNO2/c14-11-4-2-1-3-10(11)12-8-5-6-9(7-8)13(12)15(16)17/h1-6,8-9,12-13H,7H2
InChIKey
GNXJLTPKYBBZTK-UHFFFAOYSA-N
Compound name
5-(2-chlorophenyl)-6-nitrobicyclo[2.2.1]hept-2-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.05565 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.06293 158.6
[M+Na]+ 272.04487 166.6
[M-H]- 248.04837 164.9
[M+NH4]+ 267.08947 180.9
[M+K]+ 288.01881 157.8
[M+H-H2O]+ 232.05291 158.6
[M+HCOO]- 294.05385 177.8
[M+CH3COO]- 308.06950 187.4
[M+Na-2H]- 270.03032 162.3
[M]+ 249.05510 158.8
[M]- 249.05620 158.8
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.