CID 47906

66355-03-1

Structural Information

Molecular Formula
C18H17N5S
SMILES
CC1=CC(=C(C=C1)C2=C(C3=CC=CC=C3N2)SCC4=NNN=N4)C
InChI
InChI=1S/C18H17N5S/c1-11-7-8-13(12(2)9-11)17-18(24-10-16-20-22-23-21-16)14-5-3-4-6-15(14)19-17/h3-9,19H,10H2,1-2H3,(H,20,21,22,23)
InChIKey
QYTWSUBGAJZYQS-UHFFFAOYSA-N
Compound name
2-(2,4-dimethylphenyl)-3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.12045 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.12773 177.5
[M+Na]+ 358.10967 190.2
[M-H]- 334.11317 181.5
[M+NH4]+ 353.15427 189.3
[M+K]+ 374.08361 181.3
[M+H-H2O]+ 318.11771 169.0
[M+HCOO]- 380.11865 190.9
[M+CH3COO]- 394.13430 187.9
[M+Na-2H]- 356.09512 177.0
[M]+ 335.11990 180.7
[M]- 335.12100 180.7
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.