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]+ 310.08876 168.2
[M+Na]+ 332.07070 177.5
[M-H]- 308.07420 170.6
[M+NH4]+ 327.11530 180.6
[M+K]+ 348.04464 171.1
[M+H-H2O]+ 292.07874 158.4
[M+HCOO]- 354.07968 175.6
[M+CH3COO]- 368.09533 177.8
[M+Na-2H]- 330.05615 165.3
[M]+ 309.08093 168.9
[M]- 309.08203 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.