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]+ 273.02078 157.0
[M+Na]+ 295.00272 169.4
[M-H]- 271.00622 159.8
[M+NH4]+ 290.04732 171.4
[M+K]+ 310.97666 164.2
[M+H-H2O]+ 255.01076 149.1
[M+HCOO]- 317.01170 167.9
[M+CH3COO]- 331.02735 190.7
[M+Na-2H]- 292.98817 160.1
[M]+ 272.01295 162.5
[M]- 272.01405 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