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]+ 470.016856 195.3
[M+Na]+ 491.998798 211.6
[M-H]- 468.002304 207.5
[M+NH4]+ 487.043403 210.0
[M+K]+ 507.972738 198.6
[M+H-H2O]+ 452.006840 194.9
[M+HCOO]- 514.007781 211.1
[M+CH3COO]- 528.023431 208.8
[M+Na-2H]- 489.984246 193.9
[M]+ 469.00903142 222.3
[M]- 469.01012858 222.3
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.