CID 5275125

Schembl3538402

Structural Information

Molecular Formula
C20H17ClN4OS
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCCC(C4=CC=CC=C4Cl)O
InChI
InChI=1S/C20H17ClN4OS/c21-17-10-4-3-9-16(17)19(26)12-13-27-20-22-23-24-25(20)18-11-5-7-14-6-1-2-8-15(14)18/h1-11,19,26H,12-13H2
InChIKey
SBCCUWUSAJFIPC-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-3-(1-naphthalen-1-yltetrazol-5-yl)sulfanylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

396.08115 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.08843 188.5
[M+Na]+ 419.07037 199.4
[M-H]- 395.07387 193.4
[M+NH4]+ 414.11497 197.9
[M+K]+ 435.04431 190.5
[M+H-H2O]+ 379.07841 178.6
[M+HCOO]- 441.07935 197.2
[M+CH3COO]- 455.09500 197.8
[M+Na-2H]- 417.05582 190.3
[M]+ 396.08060 194.6
[M]- 396.08170 194.6
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

patents stripe