CID 16127418

1-(3,3-dimethyl-6-nitroindolin-1-yl)ethanone

Structural Information

Molecular Formula
C12H14N2O3
SMILES
CC(=O)N1CC(C2=C1C=C(C=C2)[N+](=O)[O-])(C)C
InChI
InChI=1S/C12H14N2O3/c1-8(15)13-7-12(2,3)10-5-4-9(14(16)17)6-11(10)13/h4-6H,7H2,1-3H3
InChIKey
WFZCJZLWNBAQDW-UHFFFAOYSA-N
Compound name
1-(3,3-dimethyl-6-nitro-2H-indol-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

238
Patents

234.10045 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.107726 149.9
[M+Na]+ 257.089668 158.5
[M-H]- 233.093174 153.8
[M+NH4]+ 252.134273 170.8
[M+K]+ 273.063608 152.3
[M+H-H2O]+ 217.097710 149.2
[M+HCOO]- 279.098651 171.9
[M+CH3COO]- 293.114301 186.1
[M+Na-2H]- 255.075116 155.9
[M]+ 234.09990142 149.7
[M]- 234.10099858 149.7
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