CID 2188762

606958-14-9

Structural Information

Molecular Formula
C21H18N4O4S
SMILES
CCCCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C/C4=CC=CC=C4[N+](=O)[O-])/SC3=N2
InChI
InChI=1S/C21H18N4O4S/c1-2-3-12-29-16-10-8-14(9-11-16)19-22-21-24(23-19)20(26)18(30-21)13-15-6-4-5-7-17(15)25(27)28/h4-11,13H,2-3,12H2,1H3/b18-13-
InChIKey
MQZKDRSBUZFXPE-AQTBWJFISA-N
Compound name
(5Z)-2-(4-butoxyphenyl)-5-[(2-nitrophenyl)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

422.1049 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.112176 200.9
[M+Na]+ 445.094118 210.1
[M-H]- 421.097624 209.8
[M+NH4]+ 440.138723 211.2
[M+K]+ 461.068058 199.5
[M+H-H2O]+ 405.102160 196.0
[M+HCOO]- 467.103101 219.6
[M+CH3COO]- 481.118751 216.9
[M+Na-2H]- 443.079566 202.5
[M]+ 422.10435142 206.3
[M]- 422.10544858 206.3
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.