CID 47901

66354-91-4

Structural Information

Molecular Formula
C23H16ClN5OS
SMILES
C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2C(=O)C4=CC=C(C=C4)Cl)SCC5=NNN=N5
InChI
InChI=1S/C23H16ClN5OS/c24-17-12-10-16(11-13-17)23(30)29-19-9-5-4-8-18(19)22(31-14-20-25-27-28-26-20)21(29)15-6-2-1-3-7-15/h1-13H,14H2,(H,25,26,27,28)
InChIKey
RWTNVULKVQQHIR-UHFFFAOYSA-N
Compound name
(4-chlorophenyl)-[2-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)indol-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.07642 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.08370 202.1
[M+Na]+ 468.06564 214.1
[M-H]- 444.06914 210.0
[M+NH4]+ 463.11024 209.9
[M+K]+ 484.03958 204.4
[M+H-H2O]+ 428.07368 191.8
[M+HCOO]- 490.07462 210.9
[M+CH3COO]- 504.09027 210.9
[M+Na-2H]- 466.05109 200.4
[M]+ 445.07587 207.8
[M]- 445.07697 207.8
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.