CID 47900

66354-90-3

Structural Information

Molecular Formula
C16H13N5S
SMILES
C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)SCC4=NNN=N4
InChI
InChI=1S/C16H13N5S/c1-2-6-11(7-3-1)15-16(22-10-14-18-20-21-19-14)12-8-4-5-9-13(12)17-15/h1-9,17H,10H2,(H,18,19,20,21)
InChIKey
FKWWOWZDEPIERM-UHFFFAOYSA-N
Compound name
2-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.08917 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.09645 166.5
[M+Na]+ 330.07839 178.5
[M-H]- 306.08189 170.1
[M+NH4]+ 325.12299 178.9
[M+K]+ 346.05233 170.2
[M+H-H2O]+ 290.08643 157.9
[M+HCOO]- 352.08737 180.7
[M+CH3COO]- 366.10302 177.2
[M+Na-2H]- 328.06384 168.6
[M]+ 307.08862 168.3
[M]- 307.08972 168.3
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

No patent data available for this compound.