CID 22431851

885278-31-9

Structural Information

Molecular Formula
C8H7ClN4
SMILES
C1=CC=C(C(=C1)CC2=NNN=N2)Cl
InChI
InChI=1S/C8H7ClN4/c9-7-4-2-1-3-6(7)5-8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)
InChIKey
ALQLKFGPPVBJNK-UHFFFAOYSA-N
Compound name
5-[(2-chlorophenyl)methyl]-2H-tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

194.03592 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.043196 138.1
[M+Na]+ 217.025138 148.4
[M-H]- 193.028644 138.1
[M+NH4]+ 212.069743 153.8
[M+K]+ 232.999078 143.0
[M+H-H2O]+ 177.033180 128.9
[M+HCOO]- 239.034121 153.5
[M+CH3COO]- 253.049771 150.2
[M+Na-2H]- 215.010586 144.8
[M]+ 194.03537142 138.0
[M]- 194.03646858 138.0
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