CID 3021453

Brn 4588880

Structural Information

Molecular Formula
C24H21ClN2O2S
SMILES
CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CNCCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H21ClN2O2S/c1-16(28)18-8-11-23-21(14-18)27(20-4-2-3-5-22(20)30-23)24(29)15-26-13-12-17-6-9-19(25)10-7-17/h2-11,14,26H,12-13,15H2,1H3
InChIKey
PNCFGBNTDVKTQP-UHFFFAOYSA-N
Compound name
1-(2-acetylphenothiazin-10-yl)-2-[2-(4-chlorophenyl)ethylamino]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.10123 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.10851 199.8
[M+Na]+ 459.09045 206.8
[M-H]- 435.09395 205.9
[M+NH4]+ 454.13505 210.8
[M+K]+ 475.06439 199.0
[M+H-H2O]+ 419.09849 191.1
[M+HCOO]- 481.09943 207.7
[M+CH3COO]- 495.11508 207.9
[M+Na-2H]- 457.07590 201.5
[M]+ 436.10068 204.6
[M]- 436.10178 204.6
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.