CID 5906444

(5e)-5-(4-isobutoxy-3-methoxybenzylidene)-2-phenyl[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one

Structural Information

Molecular Formula
C22H21N3O3S
SMILES
CC(C)COC1=C(C=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=CC=C4)S2)OC
InChI
InChI=1S/C22H21N3O3S/c1-14(2)13-28-17-10-9-15(11-18(17)27-3)12-19-21(26)25-22(29-19)23-20(24-25)16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3/b19-12+
InChIKey
YBLCYNWCVAMCAK-XDHOZWIPSA-N
Compound name
(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]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

407.13037 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.13765 198.3
[M+Na]+ 430.11959 209.8
[M-H]- 406.12309 207.3
[M+NH4]+ 425.16419 210.8
[M+K]+ 446.09353 203.7
[M+H-H2O]+ 390.12763 189.7
[M+HCOO]- 452.12857 215.4
[M+CH3COO]- 466.14422 209.1
[M+Na-2H]- 428.10504 195.4
[M]+ 407.12982 207.6
[M]- 407.13092 207.6
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.