CID 43134776

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

Structural Information

Molecular Formula
C9H9ClN4O2S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)N2C(=NN=N2)CCl
InChI
InChI=1S/C9H9ClN4O2S/c1-17(15,16)8-4-2-7(3-5-8)14-9(6-10)11-12-13-14/h2-5H,6H2,1H3
InChIKey
BHBNOEHNPPKVED-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-1-(4-methylsulfonylphenyl)tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

272.0135 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.020776 157.0
[M+Na]+ 295.002718 169.4
[M-H]- 271.006224 159.8
[M+NH4]+ 290.047323 171.4
[M+K]+ 310.976658 164.2
[M+H-H2O]+ 255.010760 149.1
[M+HCOO]- 317.011701 167.9
[M+CH3COO]- 331.027351 190.7
[M+Na-2H]- 292.988166 160.1
[M]+ 272.01295142 162.5
[M]- 272.01404858 162.5
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