CID 12594979

1-benzyl-5-(chloromethyl)-1h-1,2,3,4-tetrazole

Structural Information

Molecular Formula
C9H9ClN4
SMILES
C1=CC=C(C=C1)CN2C(=NN=N2)CCl
InChI
InChI=1S/C9H9ClN4/c10-6-9-11-12-13-14(9)7-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
GAXBVDIQHTZHGF-UHFFFAOYSA-N
Compound name
1-benzyl-5-(chloromethyl)tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

208.05157 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.058846 142.2
[M+Na]+ 231.040788 152.4
[M-H]- 207.044294 143.3
[M+NH4]+ 226.085393 157.9
[M+K]+ 247.014728 147.7
[M+H-H2O]+ 191.048830 132.3
[M+HCOO]- 253.049771 158.6
[M+CH3COO]- 267.065421 154.5
[M+Na-2H]- 229.026236 148.7
[M]+ 208.05102142 144.2
[M]- 208.05211858 144.2
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