CID 323185

5-benzylthio-1h-tetrazole

Structural Information

Molecular Formula
C8H8N4S
SMILES
C1=CC=C(C=C1)CSC2=NNN=N2
InChI
InChI=1S/C8H8N4S/c1-2-4-7(5-3-1)6-13-8-9-11-12-10-8/h1-5H,6H2,(H,9,10,11,12)
InChIKey
GXGKKIPUFAHZIZ-UHFFFAOYSA-N
Compound name
5-benzylsulfanyl-2H-tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3730
Patents

192.04697 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.05425 137.4
[M+Na]+ 215.03619 147.4
[M-H]- 191.03969 138.1
[M+NH4]+ 210.08079 153.3
[M+K]+ 231.01013 142.9
[M+H-H2O]+ 175.04423 129.1
[M+HCOO]- 237.04517 153.1
[M+CH3COO]- 251.06082 149.6
[M+Na-2H]- 213.02164 141.9
[M]+ 192.04642 137.8
[M]- 192.04752 137.8
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