CID 92460

2-ethyloctahydro-1-(nitromethylene)-1h-isoindole

Structural Information

Molecular Formula
C11H18N2O2
SMILES
CCN1CC2CCCCC2C1=C[N+](=O)[O-]
InChI
InChI=1S/C11H18N2O2/c1-2-12-7-9-5-3-4-6-10(9)11(12)8-13(14)15/h8-10H,2-7H2,1H3
InChIKey
NGFPWRMWKFFWRD-UHFFFAOYSA-N
Compound name
2-ethyl-3-(nitromethylidene)-3a,4,5,6,7,7a-hexahydro-1H-isoindole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

210.13683 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.14411 149.7
[M+Na]+ 233.12605 154.3
[M-H]- 209.12955 151.8
[M+NH4]+ 228.17065 169.1
[M+K]+ 249.09999 147.7
[M+H-H2O]+ 193.13409 147.9
[M+HCOO]- 255.13503 168.4
[M+CH3COO]- 269.15068 180.9
[M+Na-2H]- 231.11150 153.3
[M]+ 210.13628 143.3
[M]- 210.13738 143.3
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.