CID 3050380

Lcs 22718

Structural Information

Molecular Formula
C17H15N5S
SMILES
CC1=CC2=C(C=C1)C(=C(N2)C3=CC=CC=C3)SCC4=NNN=N4
InChI
InChI=1S/C17H15N5S/c1-11-7-8-13-14(9-11)18-16(12-5-3-2-4-6-12)17(13)23-10-15-19-21-22-20-15/h2-9,18H,10H2,1H3,(H,19,20,21,22)
InChIKey
UDJIVKSGJBMQCN-UHFFFAOYSA-N
Compound name
6-methyl-2-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)-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 172.1
[M+Na]+ 344.09405 184.4
[M-H]- 320.09755 175.8
[M+NH4]+ 339.13865 184.1
[M+K]+ 360.06799 175.8
[M+H-H2O]+ 304.10209 163.5
[M+HCOO]- 366.10303 185.8
[M+CH3COO]- 380.11868 182.6
[M+Na-2H]- 342.07950 172.9
[M]+ 321.10428 174.5
[M]- 321.10538 174.5
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.