CID 116619197

1-(difluoromethyl)-5-nitro-1h-indole

Structural Information

Molecular Formula
C9H6F2N2O2
SMILES
C1=CC2=C(C=CN2C(F)F)C=C1[N+](=O)[O-]
InChI
InChI=1S/C9H6F2N2O2/c10-9(11)12-4-3-6-5-7(13(14)15)1-2-8(6)12/h1-5,9H
InChIKey
IQZYIGSIIILMET-UHFFFAOYSA-N
Compound name
1-(difluoromethyl)-5-nitroindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

212.03973 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.04701 136.8
[M+Na]+ 235.02895 146.7
[M-H]- 211.03245 138.5
[M+NH4]+ 230.07355 156.4
[M+K]+ 251.00289 139.8
[M+H-H2O]+ 195.03699 133.5
[M+HCOO]- 257.03793 160.2
[M+CH3COO]- 271.05358 181.0
[M+Na-2H]- 233.01440 144.3
[M]+ 212.03918 135.0
[M]- 212.04028 135.0
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

patents stripe