CID 5494506

Inauhzin

Structural Information

Molecular Formula
C25H19N5OS2
SMILES
CCC(C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31)SC4=NC5=C(C6=CC=CC=C6N5)N=N4
InChI
InChI=1S/C25H19N5OS2/c1-2-19(33-25-27-23-22(28-29-25)15-9-3-4-10-16(15)26-23)24(31)30-17-11-5-7-13-20(17)32-21-14-8-6-12-18(21)30/h3-14,19H,2H2,1H3,(H,26,27,29)
InChIKey
VHUOXERIKQWIJE-UHFFFAOYSA-N
Compound name
1-phenothiazin-10-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

20
Patents

469.1031 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.11038 200.0
[M+Na]+ 492.09232 210.5
[M-H]- 468.09582 202.2
[M+NH4]+ 487.13692 207.5
[M+K]+ 508.06626 200.9
[M+H-H2O]+ 452.10036 191.9
[M+HCOO]- 514.10130 201.8
[M+CH3COO]- 528.11695 206.7
[M+Na-2H]- 490.07777 204.1
[M]+ 469.10255 204.3
[M]- 469.10365 204.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe