CID 47920

66403-51-8

Structural Information

Molecular Formula
C22H14ClN5OS
SMILES
C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2C(=O)C4=CC=C(C=C4)Cl)SC5=NNN=N5
InChI
InChI=1S/C22H14ClN5OS/c23-16-12-10-15(11-13-16)21(29)28-18-9-5-4-8-17(18)20(30-22-24-26-27-25-22)19(28)14-6-2-1-3-7-14/h1-13H,(H,24,25,26,27)
InChIKey
NUYZWJKOVINJFT-UHFFFAOYSA-N
Compound name
(4-chlorophenyl)-[2-phenyl-3-(2H-tetrazol-5-ylsulfanyl)indol-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.06076 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.06804 198.2
[M+Na]+ 454.04998 210.6
[M-H]- 430.05348 206.2
[M+NH4]+ 449.09458 206.5
[M+K]+ 470.02392 201.1
[M+H-H2O]+ 414.05802 188.0
[M+HCOO]- 476.05896 207.3
[M+CH3COO]- 490.07461 207.4
[M+Na-2H]- 452.03543 196.9
[M]+ 431.06021 203.6
[M]- 431.06131 203.6
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.