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

literature stripe

Patent stripe

patents stripe