CID 155971310

6-(nitromethyl)-1h-indole

Structural Information

Molecular Formula
C9H8N2O2
SMILES
C1=CC(=CC2=C1C=CN2)C[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O2/c12-11(13)6-7-1-2-8-3-4-10-9(8)5-7/h1-5,10H,6H2
InChIKey
SQXGDYUFUJYCGD-UHFFFAOYSA-N
Compound name
6-(nitromethyl)-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.05858 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.06586 132.6
[M+Na]+ 199.04780 141.4
[M-H]- 175.05130 135.2
[M+NH4]+ 194.09240 152.9
[M+K]+ 215.02174 134.0
[M+H-H2O]+ 159.05584 131.1
[M+HCOO]- 221.05678 157.7
[M+CH3COO]- 235.07243 170.9
[M+Na-2H]- 197.03325 142.6
[M]+ 176.05803 131.3
[M]- 176.05913 131.3
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.