CID 506823

1h-indole-2-carboxylic acid, 1-[(2-nitrophenyl)sulfonyl]-, ethyl ester

Structural Information

Molecular Formula
C17H14N2O6S
SMILES
CCOC(=O)C1=CC2=CC=CC=C2N1S(=O)(=O)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C17H14N2O6S/c1-2-25-17(20)15-11-12-7-3-4-8-13(12)18(15)26(23,24)16-10-6-5-9-14(16)19(21)22/h3-11H,2H2,1H3
InChIKey
MWQDMWJURLXJFE-UHFFFAOYSA-N
Compound name
ethyl 1-(2-nitrophenyl)sulfonylindole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

374.05725 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.06453 184.4
[M+Na]+ 397.04647 192.3
[M-H]- 373.04997 191.9
[M+NH4]+ 392.09107 197.1
[M+K]+ 413.02041 184.4
[M+H-H2O]+ 357.05451 181.2
[M+HCOO]- 419.05545 202.8
[M+CH3COO]- 433.07110 205.5
[M+Na-2H]- 395.03192 190.6
[M]+ 374.05670 189.5
[M]- 374.05780 189.5
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

No patent data available for this compound.