CID 472103

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

Structural Information

Molecular Formula
C14H17N3O4
SMILES
CCN1C(=C(C2=CC=CC=C21)C(C[N+](=O)[O-])C[N+](=O)[O-])C
InChI
InChI=1S/C14H17N3O4/c1-3-15-10(2)14(12-6-4-5-7-13(12)15)11(8-16(18)19)9-17(20)21/h4-7,11H,3,8-9H2,1-2H3
InChIKey
MHVZLEFXXINRMS-UHFFFAOYSA-N
Compound name
3-(1,3-dinitropropan-2-yl)-1-ethyl-2-methylindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

291.12192 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.12920 168.7
[M+Na]+ 314.11114 174.9
[M-H]- 290.11464 172.3
[M+NH4]+ 309.15574 183.7
[M+K]+ 330.08508 164.1
[M+H-H2O]+ 274.11918 170.4
[M+HCOO]- 336.12012 192.4
[M+CH3COO]- 350.13577 194.0
[M+Na-2H]- 312.09659 175.4
[M]+ 291.12137 169.0
[M]- 291.12247 169.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.