CID 454848

Methyl 3-(phenylthio)-1h-indole-2-carboxylate

Structural Information

Molecular Formula
C16H13NO2S
SMILES
COC(=O)C1=C(C2=CC=CC=C2N1)SC3=CC=CC=C3
InChI
InChI=1S/C16H13NO2S/c1-19-16(18)14-15(20-11-7-3-2-4-8-11)12-9-5-6-10-13(12)17-14/h2-10,17H,1H3
InChIKey
ZFFZRQNMJVPVBG-UHFFFAOYSA-N
Compound name
methyl 3-phenylsulfanyl-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

3
Patents

283.0667 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.07398 163.1
[M+Na]+ 306.05592 173.2
[M-H]- 282.05942 169.1
[M+NH4]+ 301.10052 180.6
[M+K]+ 322.02986 167.5
[M+H-H2O]+ 266.06396 156.3
[M+HCOO]- 328.06490 180.8
[M+CH3COO]- 342.08055 175.4
[M+Na-2H]- 304.04137 165.8
[M]+ 283.06615 167.4
[M]- 283.06725 167.4
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

No patent data available for this compound.