CID 1555034

4-[(e)-(6-methyl-3,7-dioxo-7h-[1,3]thiazolo[3,2-b][1,2,4]triazin-2(3h)-ylidene)methyl]phenyl acetate

Structural Information

Molecular Formula
C15H11N3O4S
SMILES
CC1=NN2C(=O)/C(=C\C3=CC=C(C=C3)OC(=O)C)/SC2=NC1=O
InChI
InChI=1S/C15H11N3O4S/c1-8-13(20)16-15-18(17-8)14(21)12(23-15)7-10-3-5-11(6-4-10)22-9(2)19/h3-7H,1-2H3/b12-7+
InChIKey
SLHNKIRYBDSAJH-KPKJPENVSA-N
Compound name
[4-[(E)-(6-methyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.04703 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.05431 172.8
[M+Na]+ 352.03625 186.5
[M-H]- 328.03975 178.7
[M+NH4]+ 347.08085 186.8
[M+K]+ 368.01019 180.9
[M+H-H2O]+ 312.04429 164.9
[M+HCOO]- 374.04523 190.4
[M+CH3COO]- 388.06088 205.0
[M+Na-2H]- 350.02170 174.2
[M]+ 329.04648 181.2
[M]- 329.04758 181.2
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.