CID 114936146

1-(difluoromethyl)-7-nitro-1h-indole

Structural Information

Molecular Formula
C9H6F2N2O2
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])N(C=C2)C(F)F
InChI
InChI=1S/C9H6F2N2O2/c10-9(11)12-5-4-6-2-1-3-7(8(6)12)13(14)15/h1-5,9H
InChIKey
IEJMXPSURQFOSM-UHFFFAOYSA-N
Compound name
1-(difluoromethyl)-7-nitroindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.03973 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.047006 136.8
[M+Na]+ 235.028948 146.7
[M-H]- 211.032454 138.5
[M+NH4]+ 230.073553 156.4
[M+K]+ 251.002888 139.8
[M+H-H2O]+ 195.036990 133.5
[M+HCOO]- 257.037931 160.2
[M+CH3COO]- 271.053581 181.0
[M+Na-2H]- 233.014396 144.3
[M]+ 212.03918142 135.0
[M]- 212.04027858 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

No patent data available for this compound.