CID 54719997

4-hydroxy-[6-(4-methoxy-1h-tetrazole)phenyl]-3-(phenylthio)pyran-2-one

Structural Information

Molecular Formula
C22H20N4O4S
SMILES
CC(C)C1=CC=CC=C1SC2=C(C=C(OC2=O)C3=CC=C(C=C3)OCN4C=NN=N4)O
InChI
InChI=1S/C22H20N4O4S/c1-14(2)17-5-3-4-6-20(17)31-21-18(27)11-19(30-22(21)28)15-7-9-16(10-8-15)29-13-26-12-23-24-25-26/h3-12,14,27H,13H2,1-2H3
InChIKey
SMXJEYBQNYTDIH-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(2-propan-2-ylphenyl)sulfanyl-6-[4-(tetrazol-1-ylmethoxy)phenyl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.1205 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.12778 202.3
[M+Na]+ 459.10972 212.0
[M-H]- 435.11322 210.7
[M+NH4]+ 454.15432 206.5
[M+K]+ 475.08366 206.2
[M+H-H2O]+ 419.11776 191.4
[M+HCOO]- 481.11870 214.9
[M+CH3COO]- 495.13435 211.0
[M+Na-2H]- 457.09517 200.9
[M]+ 436.11995 208.6
[M]- 436.12105 208.6
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.