CID 3061185

78807-72-4

Structural Information

Molecular Formula
C31H27N5O3S
SMILES
CN(C)C1=CC=C(C=C1)C2CC(=NN2CC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53)C6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C31H27N5O3S/c1-33(2)23-15-13-22(14-16-23)28-19-25(21-11-17-24(18-12-21)36(38)39)32-34(28)20-31(37)35-26-7-3-5-9-29(26)40-30-10-6-4-8-27(30)35/h3-18,28H,19-20H2,1-2H3
InChIKey
MQCMZXGLIHWNTL-UHFFFAOYSA-N
Compound name
2-[3-[4-(dimethylamino)phenyl]-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

549.1835 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.19078 223.8
[M+Na]+ 572.17272 240.0
[M+NH4]+ 567.21732 231.0
[M+K]+ 588.14666 233.4
[M-H]- 548.17622 233.8
[M+Na-2H]- 570.15817 233.6
[M]+ 549.18295 229.4
[M]- 549.18405 229.4
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.