CID 484002

1-[5-(1,3-diphenylthieno[2,3-c]pyrazol-5-yl)-2-phenyl-1-oxa-3$l^{5},4-diazacyclopenta-2,4-dien-3-yl]ethanone

Structural Information

Molecular Formula
C27H19N4O2S
SMILES
CC(=O)[N+]1=C(OC(=N1)C2=CC3=C(S2)N(N=C3C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C27H19N4O2S/c1-18(32)30-26(20-13-7-3-8-14-20)33-25(29-30)23-17-22-24(19-11-5-2-6-12-19)28-31(27(22)34-23)21-15-9-4-10-16-21/h2-17H,1H3/q+1
InChIKey
RZTUKHHKBSAZMM-UHFFFAOYSA-N
Compound name
1-[5-(1,3-diphenylthieno[2,3-c]pyrazol-5-yl)-2-phenyl-1,3,4-oxadiazol-3-ium-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.12286 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.13014 212.6
[M+Na]+ 486.11208 224.8
[M-H]- 462.11558 228.6
[M+NH4]+ 481.15668 220.9
[M+K]+ 502.08602 213.5
[M+H-H2O]+ 446.12012 206.2
[M+HCOO]- 508.12106 229.8
[M+CH3COO]- 522.13671 222.9
[M+Na-2H]- 484.09753 211.1
[M]+ 463.12231 219.3
[M]- 463.12341 219.3
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.