CID 16051785

Schembl4316541

Structural Information

Molecular Formula
C14H14ClNO4S
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)S(=O)(=O)C3CC3
InChI
InChI=1S/C14H14ClNO4S/c1-2-20-14(17)12-13(21(18,19)9-4-5-9)10-7-8(15)3-6-11(10)16-12/h3,6-7,9,16H,2,4-5H2,1H3
InChIKey
CQXXQTFLUFETRJ-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-3-cyclopropylsulfonyl-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

327.0332 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.04048 167.3
[M+Na]+ 350.02242 179.4
[M-H]- 326.02592 173.7
[M+NH4]+ 345.06702 179.2
[M+K]+ 365.99636 172.5
[M+H-H2O]+ 310.03046 162.5
[M+HCOO]- 372.03140 178.9
[M+CH3COO]- 386.04705 201.9
[M+Na-2H]- 348.00787 169.3
[M]+ 327.03265 177.2
[M]- 327.03375 177.2
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