CID 1984518

617694-28-7

Structural Information

Molecular Formula
C20H25N3O3S
SMILES
CCCCCCCCOC1=C(C=C(C=C1)/C=C\2/C(=O)N3C(=NC=N3)S2)OC
InChI
InChI=1S/C20H25N3O3S/c1-3-4-5-6-7-8-11-26-16-10-9-15(12-17(16)25-2)13-18-19(24)23-20(27-18)21-14-22-23/h9-10,12-14H,3-8,11H2,1-2H3/b18-13-
InChIKey
YGJHKFSHYOLZEQ-AQTBWJFISA-N
Compound name
(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.16165 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.16893 193.5
[M+Na]+ 410.15087 204.1
[M-H]- 386.15437 198.4
[M+NH4]+ 405.19547 207.1
[M+K]+ 426.12481 198.3
[M+H-H2O]+ 370.15891 185.2
[M+HCOO]- 432.15985 211.0
[M+CH3COO]- 446.17550 217.2
[M+Na-2H]- 408.13632 191.1
[M]+ 387.16110 204.8
[M]- 387.16220 204.8
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.