CID 45792163

1209836-44-1

Structural Information

Molecular Formula
C13H16ClN5S
SMILES
C1CC(NC1)CN2C(=NN=N2)SCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C13H16ClN5S/c14-11-5-3-10(4-6-11)9-20-13-16-17-18-19(13)8-12-2-1-7-15-12/h3-6,12,15H,1-2,7-9H2
InChIKey
JCEGBHVPQLJJQT-UHFFFAOYSA-N
Compound name
5-[(4-chlorophenyl)methylsulfanyl]-1-(pyrrolidin-2-ylmethyl)tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.08148 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.088756 168.2
[M+Na]+ 332.070698 177.5
[M-H]- 308.074204 170.6
[M+NH4]+ 327.115303 180.6
[M+K]+ 348.044638 171.1
[M+H-H2O]+ 292.078740 158.4
[M+HCOO]- 354.079681 175.6
[M+CH3COO]- 368.095331 177.8
[M+Na-2H]- 330.056146 165.3
[M]+ 309.08093142 168.9
[M]- 309.08202858 168.9
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.