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 228.5
[M+Na]+ 572.17272 231.0
[M-H]- 548.17622 239.1
[M+NH4]+ 567.21732 231.1
[M+K]+ 588.14666 220.1
[M+H-H2O]+ 532.18076 219.6
[M+HCOO]- 594.18170 239.0
[M+CH3COO]- 608.19735 249.1
[M+Na-2H]- 570.15817 229.9
[M]+ 549.18295 227.5
[M]- 549.18405 227.5
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.