CID 1554750

53047-85-1

Structural Information

Molecular Formula
C13H9N3O2S
SMILES
CC1=NN2C(=O)/C(=C/C3=CC=CC=C3)/SC2=NC1=O
InChI
InChI=1S/C13H9N3O2S/c1-8-11(17)14-13-16(15-8)12(18)10(19-13)7-9-5-3-2-4-6-9/h2-7H,1H3/b10-7-
InChIKey
AAFUPLNBCVQQBL-YFHOEESVSA-N
Compound name
(2Z)-2-benzylidene-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

271.04153 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.048806 158.2
[M+Na]+ 294.030748 172.8
[M-H]- 270.034254 164.0
[M+NH4]+ 289.075353 174.8
[M+K]+ 310.004688 166.4
[M+H-H2O]+ 254.038790 150.5
[M+HCOO]- 316.039731 177.1
[M+CH3COO]- 330.055381 171.8
[M+Na-2H]- 292.016196 161.9
[M]+ 271.04098142 164.1
[M]- 271.04207858 164.1
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.