CID 465085

Akos008345876

Structural Information

Molecular Formula
C11H14N4S
SMILES
CC1=CC=C(C=C1)N2C(=NN=N2)SC(C)C
InChI
InChI=1S/C11H14N4S/c1-8(2)16-11-12-13-14-15(11)10-6-4-9(3)5-7-10/h4-8H,1-3H3
InChIKey
CSPZSQUTNYHSAF-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-5-propan-2-ylsulfanyltetrazole
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 151.3
[M+Na]+ 257.08314 161.8
[M-H]- 233.08664 153.7
[M+NH4]+ 252.12774 166.7
[M+K]+ 273.05708 157.8
[M+H-H2O]+ 217.09118 142.7
[M+HCOO]- 279.09212 166.3
[M+CH3COO]- 293.10777 163.4
[M+Na-2H]- 255.06859 152.2
[M]+ 234.09337 154.7
[M]- 234.09447 154.7
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.