CID 1987311

617694-57-2

Structural Information

Molecular Formula
C22H21N3O2S
SMILES
CCCCCOC1=CC=CC=C1/C=C\2/C(=O)N3C(=NC(=N3)C4=CC=CC=C4)S2
InChI
InChI=1S/C22H21N3O2S/c1-2-3-9-14-27-18-13-8-7-12-17(18)15-19-21(26)25-22(28-19)23-20(24-25)16-10-5-4-6-11-16/h4-8,10-13,15H,2-3,9,14H2,1H3/b19-15-
InChIKey
NKSSGVPGYLADCB-CYVLTUHYSA-N
Compound name
(5Z)-5-[(2-pentoxyphenyl)methylidene]-2-phenyl-[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

391.13544 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.14272 194.7
[M+Na]+ 414.12466 206.3
[M-H]- 390.12816 203.2
[M+NH4]+ 409.16926 207.8
[M+K]+ 430.09860 198.8
[M+H-H2O]+ 374.13270 185.7
[M+HCOO]- 436.13364 212.8
[M+CH3COO]- 450.14929 205.6
[M+Na-2H]- 412.11011 193.2
[M]+ 391.13489 202.7
[M]- 391.13599 202.7
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.