CID 465087

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

Structural Information

Molecular Formula
C11H14N4S
SMILES
CCSC1=NN=NN1C2=CC(=C(C=C2)C)C
InChI
InChI=1S/C11H14N4S/c1-4-16-11-12-13-14-15(11)10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3
InChIKey
BDQPWTDLCOGAPS-UHFFFAOYSA-N
Compound name
1-(3,4-dimethylphenyl)-5-ethylsulfanyltetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.09392 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.10120 151.5
[M+Na]+ 257.08314 163.2
[M-H]- 233.08664 154.1
[M+NH4]+ 252.12774 167.2
[M+K]+ 273.05708 158.6
[M+H-H2O]+ 217.09118 143.0
[M+HCOO]- 279.09212 167.5
[M+CH3COO]- 293.10777 164.0
[M+Na-2H]- 255.06859 152.6
[M]+ 234.09337 155.8
[M]- 234.09447 155.8
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.