CID 5915876

2,6-dimethyl-4-[(e)-(6-oxo-2-phenyl[1,3]thiazolo[3,2-b][1,2,4]triazol-5(6h)-ylidene)methyl]phenyl acetate

Structural Information

Molecular Formula
C21H17N3O3S
SMILES
CC1=CC(=CC(=C1OC(=O)C)C)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=CC=C4)S2
InChI
InChI=1S/C21H17N3O3S/c1-12-9-15(10-13(2)18(12)27-14(3)25)11-17-20(26)24-21(28-17)22-19(23-24)16-7-5-4-6-8-16/h4-11H,1-3H3/b17-11+
InChIKey
HLNJTEPHXGUGRW-GZTJUZNOSA-N
Compound name
[2,6-dimethyl-4-[(E)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.09906 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.10634 194.2
[M+Na]+ 414.08828 207.4
[M-H]- 390.09178 203.9
[M+NH4]+ 409.13288 207.6
[M+K]+ 430.06222 200.9
[M+H-H2O]+ 374.09632 186.3
[M+HCOO]- 436.09726 211.8
[M+CH3COO]- 450.11291 205.9
[M+Na-2H]- 412.07373 191.1
[M]+ 391.09851 202.9
[M]- 391.09961 202.9
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.