CID 326379

50623-01-3

Structural Information

Molecular Formula
C14H12N4O2S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)SC2=NN=NN2C3=CC=CC=C3
InChI
InChI=1S/C14H12N4O2S2/c1-11-7-9-13(10-8-11)22(19,20)21-14-15-16-17-18(14)12-5-3-2-4-6-12/h2-10H,1H3
InChIKey
HWMPKARRBLRUAN-UHFFFAOYSA-N
Compound name
5-(4-methylphenyl)sulfonylsulfanyl-1-phenyltetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

332.04016 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.04744 174.1
[M+Na]+ 355.02938 186.0
[M-H]- 331.03288 179.8
[M+NH4]+ 350.07398 185.4
[M+K]+ 371.00332 179.0
[M+H-H2O]+ 315.03742 165.9
[M+HCOO]- 377.03836 184.8
[M+CH3COO]- 391.05401 184.9
[M+Na-2H]- 353.01483 175.9
[M]+ 332.03961 178.1
[M]- 332.04071 178.1
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

patents stripe