CID 81940

5-nitroindan

Structural Information

Molecular Formula
C9H9NO2
SMILES
C1CC2=C(C1)C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO2/c11-10(12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2
InChIKey
DLURUQQMVLOLCP-UHFFFAOYSA-N
Compound name
5-nitro-2,3-dihydro-1H-indene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

201
Patents

163.06332 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.070596 131.8
[M+Na]+ 186.052538 139.1
[M-H]- 162.056044 136.5
[M+NH4]+ 181.097143 154.5
[M+K]+ 202.026478 133.1
[M+H-H2O]+ 146.060580 131.2
[M+HCOO]- 208.061521 156.7
[M+CH3COO]- 222.077171 171.6
[M+Na-2H]- 184.037986 140.0
[M]+ 163.06277142 129.1
[M]- 163.06386858 129.1
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