CID 464951

5-ethylsulfanyl-1-(2,4,6-trimethylphenyl)tetrazole

Structural Information

Molecular Formula
C12H16N4S
SMILES
CCSC1=NN=NN1C2=C(C=C(C=C2C)C)C
InChI
InChI=1S/C12H16N4S/c1-5-17-12-13-14-15-16(12)11-9(3)6-8(2)7-10(11)4/h6-7H,5H2,1-4H3
InChIKey
UQIRJJHBOQEASA-UHFFFAOYSA-N
Compound name
5-ethylsulfanyl-1-(2,4,6-trimethylphenyl)tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.10957 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11685 156.0
[M+Na]+ 271.09879 168.2
[M-H]- 247.10229 158.9
[M+NH4]+ 266.14339 171.5
[M+K]+ 287.07273 163.3
[M+H-H2O]+ 231.10683 147.7
[M+HCOO]- 293.10777 171.7
[M+CH3COO]- 307.12342 168.5
[M+Na-2H]- 269.08424 155.9
[M]+ 248.10902 161.1
[M]- 248.11012 161.1
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.