CID 692687

25746-67-2

Structural Information

Molecular Formula
C15H12N4OS
SMILES
C1=CC=C(C=C1)C(=O)CSC2=NN=NN2C3=CC=CC=C3
InChI
InChI=1S/C15H12N4OS/c20-14(12-7-3-1-4-8-12)11-21-15-16-17-18-19(15)13-9-5-2-6-10-13/h1-10H,11H2
InChIKey
JRSLAXDKWLZOMY-UHFFFAOYSA-N
Compound name
1-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

12
Patents

296.07318 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.080456 165.6
[M+Na]+ 319.062398 175.0
[M-H]- 295.065904 170.7
[M+NH4]+ 314.107003 177.4
[M+K]+ 335.036338 169.1
[M+H-H2O]+ 279.070440 155.5
[M+HCOO]- 341.071381 181.2
[M+CH3COO]- 355.087031 176.5
[M+Na-2H]- 317.047846 167.9
[M]+ 296.07263142 168.0
[M]- 296.07372858 168.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe