CID 97551

2,3,3-trimethyl-5-nitro-3h-indole

Structural Information

Molecular Formula
C11H12N2O2
SMILES
CC1=NC2=C(C1(C)C)C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H12N2O2/c1-7-11(2,3)9-6-8(13(14)15)4-5-10(9)12-7/h4-6H,1-3H3
InChIKey
DDORSJSRAREODY-UHFFFAOYSA-N
Compound name
2,3,3-trimethyl-5-nitroindole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

65
Patents

204.08987 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.097146 141.6
[M+Na]+ 227.079088 151.8
[M-H]- 203.082594 146.0
[M+NH4]+ 222.123693 164.1
[M+K]+ 243.053028 145.2
[M+H-H2O]+ 187.087130 140.8
[M+HCOO]- 249.088071 166.0
[M+CH3COO]- 263.103721 181.7
[M+Na-2H]- 225.064536 150.0
[M]+ 204.08932142 142.5
[M]- 204.09041858 142.5
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