CID 16050545

Schembl4325017

Structural Information

Molecular Formula
C14H14ClNO2S
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)SC3CC3
InChI
InChI=1S/C14H14ClNO2S/c1-2-18-14(17)12-13(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
CKVMJVAYOKGMOZ-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-3-cyclopropylsulfanyl-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

295.04337 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.05065 158.3
[M+Na]+ 318.03259 170.4
[M-H]- 294.03609 164.5
[M+NH4]+ 313.07719 171.8
[M+K]+ 334.00653 163.3
[M+H-H2O]+ 278.04063 152.9
[M+HCOO]- 340.04157 171.0
[M+CH3COO]- 354.05722 170.4
[M+Na-2H]- 316.01804 159.3
[M]+ 295.04282 167.3
[M]- 295.04392 167.3
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