CID 472099

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

Structural Information

Molecular Formula
C12H13N3O4
SMILES
CN1C=C(C2=CC=CC=C21)C(C[N+](=O)[O-])C[N+](=O)[O-]
InChI
InChI=1S/C12H13N3O4/c1-13-8-11(10-4-2-3-5-12(10)13)9(6-14(16)17)7-15(18)19/h2-5,8-9H,6-7H2,1H3
InChIKey
XJDCSJHKUGEEOC-UHFFFAOYSA-N
Compound name
3-(1,3-dinitropropan-2-yl)-1-methylindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

263.0906 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.09788 159.1
[M+Na]+ 286.07982 165.3
[M-H]- 262.08332 162.8
[M+NH4]+ 281.12442 174.9
[M+K]+ 302.05376 154.9
[M+H-H2O]+ 246.08786 160.9
[M+HCOO]- 308.08880 183.5
[M+CH3COO]- 322.10445 187.1
[M+Na-2H]- 284.06527 167.4
[M]+ 263.09005 158.4
[M]- 263.09115 158.4
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.