CID 6518775

4-[(z)-(2-(4-bromophenyl)-6-oxo[1,3]thiazolo[3,2-b][1,2,4]triazol-5(6h)-ylidene)methyl]-2,6-dimethylphenyl acetate

Structural Information

Molecular Formula
C21H16BrN3O3S
SMILES
CC1=CC(=CC(=C1OC(=O)C)C)/C=C\2/C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Br)S2
InChI
InChI=1S/C21H16BrN3O3S/c1-11-8-14(9-12(2)18(11)28-13(3)26)10-17-20(27)25-21(29-17)23-19(24-25)15-4-6-16(22)7-5-15/h4-10H,1-3H3/b17-10-
InChIKey
ZMTJBJPRZZKNFI-YVLHZVERSA-N
Compound name
[4-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2,6-dimethylphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.00958 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.01686 196.9
[M+Na]+ 491.99880 202.7
[M+NH4]+ 487.04340 199.8
[M+K]+ 507.97274 203.0
[M-H]- 468.00230 199.1
[M+Na-2H]- 489.98425 200.0
[M]+ 469.00903 197.6
[M]- 469.01013 197.6
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.