CID 3061186

78807-73-5

Structural Information

Molecular Formula
C31H26N4O5S
SMILES
CCOC1=C(C=CC(=C1)C2CC(=NN2CC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53)C6=CC=C(C=C6)[N+](=O)[O-])O
InChI
InChI=1S/C31H26N4O5S/c1-2-40-28-17-21(13-16-27(28)36)26-18-23(20-11-14-22(15-12-20)35(38)39)32-33(26)19-31(37)34-24-7-3-5-9-29(24)41-30-10-6-4-8-25(30)34/h3-17,26,36H,2,18-19H2,1H3
InChIKey
IENFYCKHUPYIPS-UHFFFAOYSA-N
Compound name
2-[3-(3-ethoxy-4-hydroxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.1624 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.16968 232.2
[M+Na]+ 589.15162 235.1
[M-H]- 565.15512 240.8
[M+NH4]+ 584.19622 233.2
[M+K]+ 605.12556 223.9
[M+H-H2O]+ 549.15966 223.9
[M+HCOO]- 611.16060 240.1
[M+CH3COO]- 625.17625 244.7
[M+Na-2H]- 587.13707 233.0
[M]+ 566.16185 231.9
[M]- 566.16295 231.9
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.