CID 2793409

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

Structural Information

Molecular Formula
C8H7ClN4
SMILES
C1=CC=C(C=C1)N2C(=NN=N2)CCl
InChI
InChI=1S/C8H7ClN4/c9-6-8-10-11-12-13(8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
KASHDYDHJFKPQK-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-1-phenyltetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

194.03592 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.043196 137.7
[M+Na]+ 217.025138 148.4
[M-H]- 193.028644 138.9
[M+NH4]+ 212.069743 154.0
[M+K]+ 232.999078 143.8
[M+H-H2O]+ 177.033180 128.0
[M+HCOO]- 239.034121 154.4
[M+CH3COO]- 253.049771 150.5
[M+Na-2H]- 215.010586 144.7
[M]+ 194.03537142 139.4
[M]- 194.03646858 139.4
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