CID 3061187

78807-74-6

Structural Information

Molecular Formula
C31H26N4O3S
SMILES
CC1=C(C=C(C=C1)C2CC(=NN2CC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53)C6=CC=C(C=C6)[N+](=O)[O-])C
InChI
InChI=1S/C31H26N4O3S/c1-20-11-12-23(17-21(20)2)28-18-25(22-13-15-24(16-14-22)35(37)38)32-33(28)19-31(36)34-26-7-3-5-9-29(26)39-30-10-6-4-8-27(30)34/h3-17,28H,18-19H2,1-2H3
InChIKey
FEHBURRQEMNGAK-UHFFFAOYSA-N
Compound name
2-[3-(3,4-dimethylphenyl)-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

534.17255 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.17983 229.6
[M+Na]+ 557.16177 233.9
[M-H]- 533.16527 239.4
[M+NH4]+ 552.20637 232.9
[M+K]+ 573.13571 221.6
[M+H-H2O]+ 517.16981 220.9
[M+HCOO]- 579.17075 238.6
[M+CH3COO]- 593.18640 242.7
[M+Na-2H]- 555.14722 229.3
[M]+ 534.17200 228.4
[M]- 534.17310 228.4
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.