CID 3822426

1-benzyl-1h-1,2,3,4-tetrazole

Structural Information

Molecular Formula
C8H8N4
SMILES
C1=CC=C(C=C1)CN2C=NN=N2
InChI
InChI=1S/C8H8N4/c1-2-4-8(5-3-1)6-12-7-9-10-11-12/h1-5,7H,6H2
InChIKey
AQBHAXPSOCMLGV-UHFFFAOYSA-N
Compound name
1-benzyltetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

223
Patents

160.07489 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.082166 131.4
[M+Na]+ 183.064108 140.7
[M-H]- 159.067614 132.8
[M+NH4]+ 178.108713 148.1
[M+K]+ 199.038048 137.8
[M+H-H2O]+ 143.072150 121.7
[M+HCOO]- 205.073091 153.1
[M+CH3COO]- 219.088741 144.4
[M+Na-2H]- 181.049556 139.9
[M]+ 160.07434142 131.1
[M]- 160.07543858 131.1
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