CID 1975389

608120-04-3

Structural Information

Molecular Formula
C19H17N3O2S2
SMILES
CCCCOC1=CC=CC=C1/C=C\2/C(=O)N3C(=NC(=N3)C4=CC=CS4)S2
InChI
InChI=1S/C19H17N3O2S2/c1-2-3-10-24-14-8-5-4-7-13(14)12-16-18(23)22-19(26-16)20-17(21-22)15-9-6-11-25-15/h4-9,11-12H,2-3,10H2,1H3/b16-12-
InChIKey
NBTNCYSXJCDJLX-VBKFSLOCSA-N
Compound name
(5Z)-5-[(2-butoxyphenyl)methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

383.07623 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.083506 189.6
[M+Na]+ 406.065448 204.7
[M-H]- 382.068954 199.8
[M+NH4]+ 401.110053 206.2
[M+K]+ 422.039388 198.2
[M+H-H2O]+ 366.073490 184.2
[M+HCOO]- 428.074431 206.5
[M+CH3COO]- 442.090081 202.3
[M+Na-2H]- 404.050896 186.1
[M]+ 383.07568142 200.8
[M]- 383.07677858 200.8
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.