CID 507031

[5-(4-chlorophenyl)tetrazol-1-yl]-(2,4-dihydroxyphenyl)methanethione

Structural Information

Molecular Formula
C14H9ClN4O2S
SMILES
C1=CC(=CC=C1C2=NN=NN2C(=S)C3=C(C=C(C=C3)O)O)Cl
InChI
InChI=1S/C14H9ClN4O2S/c15-9-3-1-8(2-4-9)13-16-17-18-19(13)14(22)11-6-5-10(20)7-12(11)21/h1-7,20-21H
InChIKey
YIDRFABGNVMPIY-UHFFFAOYSA-N
Compound name
[5-(4-chlorophenyl)tetrazol-1-yl]-(2,4-dihydroxyphenyl)methanethione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.0135 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.02078 171.0
[M+Na]+ 355.00272 182.7
[M-H]- 331.00622 174.6
[M+NH4]+ 350.04732 181.6
[M+K]+ 370.97666 174.8
[M+H-H2O]+ 315.01076 162.7
[M+HCOO]- 377.01170 179.4
[M+CH3COO]- 391.02735 181.3
[M+Na-2H]- 352.98817 170.6
[M]+ 332.01295 174.0
[M]- 332.01405 174.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.