CID 5715089

463364-54-7

Structural Information

Molecular Formula
C13H8ClN3O2S
SMILES
CC1=NN2C(=O)/C(=C/C3=CC=CC=C3Cl)/SC2=NC1=O
InChI
InChI=1S/C13H8ClN3O2S/c1-7-11(18)15-13-17(16-7)12(19)10(20-13)6-8-4-2-3-5-9(8)14/h2-6H,1H3/b10-6-
InChIKey
ZJLDLTFMGCYKNO-POHAHGRESA-N
Compound name
(2Z)-2-[(2-chlorophenyl)methylidene]-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

2
References

0
Patents

305.00256 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.00984 164.7
[M+Na]+ 327.99178 180.5
[M-H]- 303.99528 170.6
[M+NH4]+ 323.03638 180.9
[M+K]+ 343.96572 172.9
[M+H-H2O]+ 287.99982 157.5
[M+HCOO]- 350.00076 178.7
[M+CH3COO]- 364.01641 178.0
[M+Na-2H]- 325.97723 167.1
[M]+ 305.00201 172.8
[M]- 305.00311 172.8
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.