CID 10538482

Ethyl 1-methyl-5-nitro-1h-indole-2-carboxylate

Structural Information

Molecular Formula
C12H12N2O4
SMILES
CCOC(=O)C1=CC2=C(N1C)C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H12N2O4/c1-3-18-12(15)11-7-8-6-9(14(16)17)4-5-10(8)13(11)2/h4-7H,3H2,1-2H3
InChIKey
DTGUXIWYZIAUIT-UHFFFAOYSA-N
Compound name
ethyl 1-methyl-5-nitroindole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

88
Patents

248.07971 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.086986 152.3
[M+Na]+ 271.068928 161.6
[M-H]- 247.072434 156.6
[M+NH4]+ 266.113533 170.6
[M+K]+ 287.042868 155.4
[M+H-H2O]+ 231.076970 150.3
[M+HCOO]- 293.077911 177.2
[M+CH3COO]- 307.093561 188.1
[M+Na-2H]- 269.054376 158.9
[M]+ 248.07916142 155.8
[M]- 248.08025858 155.8
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

patents stripe