CID 16051783

Ethyl 5-chloro-3-(3,3,3-trifluoropropylsulfonyl)-1h-indole-2-carboxylate

Structural Information

Molecular Formula
C14H13ClF3NO4S
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)S(=O)(=O)CCC(F)(F)F
InChI
InChI=1S/C14H13ClF3NO4S/c1-2-23-13(20)11-12(24(21,22)6-5-14(16,17)18)9-7-8(15)3-4-10(9)19-11/h3-4,7,19H,2,5-6H2,1H3
InChIKey
QBRSNQUDHDNOSJ-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-3-(3,3,3-trifluoropropylsulfonyl)-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

383.0206 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.02788 178.9
[M+Na]+ 406.00982 190.2
[M-H]- 382.01332 178.1
[M+NH4]+ 401.05442 193.5
[M+K]+ 421.98376 183.9
[M+H-H2O]+ 366.01786 171.9
[M+HCOO]- 428.01880 185.5
[M+CH3COO]- 442.03445 208.6
[M+Na-2H]- 403.99527 180.2
[M]+ 383.02005 184.3
[M]- 383.02115 184.3
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