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]+ 272.04881 158.2
[M+Na]+ 294.03075 172.8
[M-H]- 270.03425 164.0
[M+NH4]+ 289.07535 174.8
[M+K]+ 310.00469 166.4
[M+H-H2O]+ 254.03879 150.5
[M+HCOO]- 316.03973 177.1
[M+CH3COO]- 330.05538 171.8
[M+Na-2H]- 292.01620 161.9
[M]+ 271.04098 164.1
[M]- 271.04208 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.