CID 3021454

Brn 4584456

Structural Information

Molecular Formula
C25H24N2O2S
SMILES
CC1=CC=C(C=C1)CCNCC(=O)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)C
InChI
InChI=1S/C25H24N2O2S/c1-17-7-9-19(10-8-17)13-14-26-16-25(29)27-21-5-3-4-6-23(21)30-24-12-11-20(18(2)28)15-22(24)27/h3-12,15,26H,13-14,16H2,1-2H3
InChIKey
RTWGNRNAFXMGLR-UHFFFAOYSA-N
Compound name
1-(2-acetylphenothiazin-10-yl)-2-[2-(4-methylphenyl)ethylamino]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.15585 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.16313 199.0
[M+Na]+ 439.14507 204.7
[M-H]- 415.14857 204.8
[M+NH4]+ 434.18967 209.7
[M+K]+ 455.11901 197.8
[M+H-H2O]+ 399.15311 189.2
[M+HCOO]- 461.15405 210.8
[M+CH3COO]- 475.16970 206.9
[M+Na-2H]- 437.13052 200.4
[M]+ 416.15530 201.5
[M]- 416.15640 201.5
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.