CID 2060240

617695-18-8

Structural Information

Molecular Formula
C19H21N3O3S
SMILES
CCCCCCOC1=CC=CC=C1/C=C/2\C(=O)N3C(=NC(=O)C(=N3)C)S2
InChI
InChI=1S/C19H21N3O3S/c1-3-4-5-8-11-25-15-10-7-6-9-14(15)12-16-18(24)22-19(26-16)20-17(23)13(2)21-22/h6-7,9-10,12H,3-5,8,11H2,1-2H3/b16-12+
InChIKey
SPHFFAPEPLDHJH-FOWTUZBSSA-N
Compound name
(2E)-2-[(2-hexoxyphenyl)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

0
References

0
Patents

371.13037 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.13765 187.9
[M+Na]+ 394.11959 200.1
[M-H]- 370.12309 192.9
[M+NH4]+ 389.16419 200.4
[M+K]+ 410.09353 193.0
[M+H-H2O]+ 354.12763 179.0
[M+HCOO]- 416.12857 204.8
[M+CH3COO]- 430.14422 215.0
[M+Na-2H]- 392.10504 188.1
[M]+ 371.12982 197.4
[M]- 371.13092 197.4
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.