CID 3050381

Lcg 20165

Structural Information

Molecular Formula
C16H12ClN5S
SMILES
C1=CC=C2C(=C1)C(=C(N2)C3=CC=C(C=C3)Cl)SCC4=NNN=N4
InChI
InChI=1S/C16H12ClN5S/c17-11-7-5-10(6-8-11)15-16(23-9-14-19-21-22-20-14)12-3-1-2-4-13(12)18-15/h1-8,18H,9H2,(H,19,20,21,22)
InChIKey
JDTKUHOHQAJYEA-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.0502 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.05748 173.8
[M+Na]+ 364.03942 186.9
[M-H]- 340.04292 177.4
[M+NH4]+ 359.08402 185.8
[M+K]+ 380.01336 177.6
[M+H-H2O]+ 324.04746 165.1
[M+HCOO]- 386.04840 183.0
[M+CH3COO]- 400.06405 184.2
[M+Na-2H]- 362.02487 174.5
[M]+ 341.04965 177.7
[M]- 341.05075 177.7
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.