CID 3165841

37468-44-3

Structural Information

Molecular Formula
C9H9ClN4
SMILES
CC1=CC=C(C=C1)N2C(=NN=N2)CCl
InChI
InChI=1S/C9H9ClN4/c1-7-2-4-8(5-3-7)14-9(6-10)11-12-13-14/h2-5H,6H2,1H3
InChIKey
YFGUHVZSDWRLSR-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-1-(4-methylphenyl)tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

208.05157 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.058846 142.6
[M+Na]+ 231.040788 153.8
[M-H]- 207.044294 144.1
[M+NH4]+ 226.085393 158.7
[M+K]+ 247.014728 149.0
[M+H-H2O]+ 191.048830 133.1
[M+HCOO]- 253.049771 159.1
[M+CH3COO]- 267.065421 155.3
[M+Na-2H]- 229.026236 148.3
[M]+ 208.05102142 145.1
[M]- 208.05211858 145.1
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

No patent data available for this compound.