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]+ 209.05885 142.2
[M+Na]+ 231.04079 152.4
[M-H]- 207.04429 143.3
[M+NH4]+ 226.08539 157.9
[M+K]+ 247.01473 147.7
[M+H-H2O]+ 191.04883 132.3
[M+HCOO]- 253.04977 158.6
[M+CH3COO]- 267.06542 154.5
[M+Na-2H]- 229.02624 148.7
[M]+ 208.05102 144.2
[M]- 208.05212 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