CID 47908

66355-08-6

Structural Information

Molecular Formula
C17H15N5S
SMILES
CC(C1=NNN=N1)SC2=C(NC3=CC=CC=C32)C4=CC=CC=C4
InChI
InChI=1S/C17H15N5S/c1-11(17-19-21-22-20-17)23-16-13-9-5-6-10-14(13)18-15(16)12-7-3-2-4-8-12/h2-11,18H,1H3,(H,19,20,21,22)
InChIKey
BQCWYQWISABPQK-UHFFFAOYSA-N
Compound name
2-phenyl-3-[1-(2H-tetrazol-5-yl)ethylsulfanyl]-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.10483 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.11211 171.1
[M+Na]+ 344.09405 182.1
[M-H]- 320.09755 174.6
[M+NH4]+ 339.13865 182.7
[M+K]+ 360.06799 174.2
[M+H-H2O]+ 304.10209 162.4
[M+HCOO]- 366.10303 183.8
[M+CH3COO]- 380.11868 181.2
[M+Na-2H]- 342.07950 171.8
[M]+ 321.10428 172.6
[M]- 321.10538 172.6
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.