CID 472101

2-methyl-3-[2-nitro-1-(nitromethyl)ethyl]-1h-indole

Structural Information

Molecular Formula
C12H13N3O4
SMILES
CC1=C(C2=CC=CC=C2N1)C(C[N+](=O)[O-])C[N+](=O)[O-]
InChI
InChI=1S/C12H13N3O4/c1-8-12(9(6-14(16)17)7-15(18)19)10-4-2-3-5-11(10)13-8/h2-5,9,13H,6-7H2,1H3
InChIKey
OZHYPXWODJIQMS-UHFFFAOYSA-N
Compound name
3-(1,3-dinitropropan-2-yl)-2-methyl-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

263.0906 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.09788 158.1
[M+Na]+ 286.07982 163.8
[M-H]- 262.08332 160.4
[M+NH4]+ 281.12442 173.2
[M+K]+ 302.05376 152.6
[M+H-H2O]+ 246.08786 160.1
[M+HCOO]- 308.08880 181.1
[M+CH3COO]- 322.10445 184.2
[M+Na-2H]- 284.06527 166.1
[M]+ 263.09005 155.7
[M]- 263.09115 155.7
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

No patent data available for this compound.