CID 464789

173908-27-5

Structural Information

Molecular Formula
C17H13ClN2O6S
SMILES
CCOC(=O)C1=CC2=CC=CC=C2N1S(=O)(=O)C3=C(C=CC(=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C17H13ClN2O6S/c1-2-26-17(21)15-9-11-5-3-4-6-13(11)19(15)27(24,25)16-10-12(18)7-8-14(16)20(22)23/h3-10H,2H2,1H3
InChIKey
NTAHLHAGCGYQHB-UHFFFAOYSA-N
Compound name
ethyl 1-(5-chloro-2-nitrophenyl)sulfonylindole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

408.01828 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.02556 191.2
[M+Na]+ 431.00750 200.1
[M-H]- 407.01100 198.8
[M+NH4]+ 426.05210 203.6
[M+K]+ 446.98144 191.3
[M+H-H2O]+ 391.01554 189.1
[M+HCOO]- 453.01648 204.9
[M+CH3COO]- 467.03213 210.3
[M+Na-2H]- 428.99295 196.3
[M]+ 408.01773 198.9
[M]- 408.01883 198.9
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.