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]+ 384.08351 189.6
[M+Na]+ 406.06545 204.7
[M-H]- 382.06895 199.8
[M+NH4]+ 401.11005 206.2
[M+K]+ 422.03939 198.2
[M+H-H2O]+ 366.07349 184.2
[M+HCOO]- 428.07443 206.5
[M+CH3COO]- 442.09008 202.3
[M+Na-2H]- 404.05090 186.1
[M]+ 383.07568 200.8
[M]- 383.07678 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.