CID 47903

Lcs 22720

Structural Information

Molecular Formula
C16H12ClN5S
SMILES
C1=CC=C(C=C1)C2=C(C3=C(N2)C=C(C=C3)Cl)SCC4N=NN=N4
InChI
InChI=1S/C16H12ClN5S/c17-11-6-7-12-13(8-11)18-15(10-4-2-1-3-5-10)16(12)23-9-14-19-21-22-20-14/h1-8,14,18H,9H2
InChIKey
RIDDDXAQYZXCIC-UHFFFAOYSA-N
Compound name
6-chloro-2-phenyl-3-(5H-tetrazol-5-ylmethylsulfanyl)-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.0502 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.05748 174.6
[M+Na]+ 364.03942 188.2
[M-H]- 340.04292 179.4
[M+NH4]+ 359.08402 187.2
[M+K]+ 380.01336 179.6
[M+H-H2O]+ 324.04746 165.4
[M+HCOO]- 386.04840 185.2
[M+CH3COO]- 400.06405 185.6
[M+Na-2H]- 362.02487 175.4
[M]+ 341.04965 180.1
[M]- 341.05075 180.1
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.