CID 377566

Nsc659131

Structural Information

Molecular Formula
C27H22N2S2
SMILES
C1=CC=C2C(=C1)N(C3=CC=CC=C3S2)CCCN4C5=CC=CC=C5SC6=CC=CC=C64
InChI
InChI=1S/C27H22N2S2/c1-5-14-24-20(10-1)28(21-11-2-6-15-25(21)30-24)18-9-19-29-22-12-3-7-16-26(22)31-27-17-8-4-13-23(27)29/h1-8,10-17H,9,18-19H2
InChIKey
XLLWOSLGCRPBEZ-UHFFFAOYSA-N
Compound name
10-(3-phenothiazin-10-ylpropyl)phenothiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

438.12244 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.12972 193.0
[M+Na]+ 461.11166 201.3
[M-H]- 437.11516 198.0
[M+NH4]+ 456.15626 204.0
[M+K]+ 477.08560 191.5
[M+H-H2O]+ 421.11970 182.8
[M+HCOO]- 483.12064 197.0
[M+CH3COO]- 497.13629 200.3
[M+Na-2H]- 459.09711 199.3
[M]+ 438.12189 194.2
[M]- 438.12299 194.2
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

patents stripe