CID 231964

3-ethyl-2-methyl-5-nitroindole

Structural Information

Molecular Formula
C11H12N2O2
SMILES
CCC1=C(NC2=C1C=C(C=C2)[N+](=O)[O-])C
InChI
InChI=1S/C11H12N2O2/c1-3-9-7(2)12-11-5-4-8(13(14)15)6-10(9)11/h4-6,12H,3H2,1-2H3
InChIKey
QMERMWACWLHWSF-UHFFFAOYSA-N
Compound name
3-ethyl-2-methyl-5-nitro-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

204.08987 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.09715 142.0
[M+Na]+ 227.07909 151.8
[M-H]- 203.08259 145.1
[M+NH4]+ 222.12369 161.9
[M+K]+ 243.05303 143.9
[M+H-H2O]+ 187.08713 140.8
[M+HCOO]- 249.08807 166.4
[M+CH3COO]- 263.10372 179.1
[M+Na-2H]- 225.06454 149.7
[M]+ 204.08932 142.2
[M]- 204.09042 142.2
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