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]+ 209.05885 142.6
[M+Na]+ 231.04079 153.8
[M-H]- 207.04429 144.1
[M+NH4]+ 226.08539 158.7
[M+K]+ 247.01473 149.0
[M+H-H2O]+ 191.04883 133.1
[M+HCOO]- 253.04977 159.1
[M+CH3COO]- 267.06542 155.3
[M+Na-2H]- 229.02624 148.3
[M]+ 208.05102 145.1
[M]- 208.05212 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.