CID 465088

1-(3,4-dimethylphenyl)-5-propylsulfanyl-tetrazole

Structural Information

Molecular Formula
C12H16N4S
SMILES
CCCSC1=NN=NN1C2=CC(=C(C=C2)C)C
InChI
InChI=1S/C12H16N4S/c1-4-7-17-12-13-14-15-16(12)11-6-5-9(2)10(3)8-11/h5-6,8H,4,7H2,1-3H3
InChIKey
HCXXNBOUYUQKGC-UHFFFAOYSA-N
Compound name
1-(3,4-dimethylphenyl)-5-propylsulfanyltetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.10957 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11685 155.8
[M+Na]+ 271.09879 167.0
[M-H]- 247.10229 158.2
[M+NH4]+ 266.14339 171.0
[M+K]+ 287.07273 162.2
[M+H-H2O]+ 231.10683 147.1
[M+HCOO]- 293.10777 171.4
[M+CH3COO]- 307.12342 167.9
[M+Na-2H]- 269.08424 156.4
[M]+ 248.10902 160.5
[M]- 248.11012 160.5
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

No patent data available for this compound.