CID 462643

Chembl89882

Structural Information

Molecular Formula
C13H12N4O2S3
SMILES
C1=CC(=CC=C1N2C(=NN=N2)SCC3=CC=C(SS3)CO)O
InChI
InChI=1S/C13H12N4O2S3/c18-7-11-5-6-12(22-21-11)8-20-13-14-15-16-17(13)9-1-3-10(19)4-2-9/h1-6,18-19H,7-8H2
InChIKey
ZZJSZGSWLKUGQF-UHFFFAOYSA-N
Compound name
4-[5-[[6-(hydroxymethyl)dithiin-3-yl]methylsulfanyl]tetrazol-1-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.01224 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.01952 168.1
[M+Na]+ 375.00146 178.9
[M-H]- 351.00496 170.2
[M+NH4]+ 370.04606 177.7
[M+K]+ 390.97540 169.7
[M+H-H2O]+ 335.00950 161.9
[M+HCOO]- 397.01044 171.1
[M+CH3COO]- 411.02609 177.0
[M+Na-2H]- 372.98691 167.5
[M]+ 352.01169 169.1
[M]- 352.01279 169.1
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.