CID 3021449

Brn 4589490

Structural Information

Molecular Formula
C25H24N2O2S
SMILES
CC1=CC(=C(C=C1)CNCC(=O)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)C)C
InChI
InChI=1S/C25H24N2O2S/c1-16-8-9-20(17(2)12-16)14-26-15-25(29)27-21-6-4-5-7-23(21)30-24-11-10-19(18(3)28)13-22(24)27/h4-13,26H,14-15H2,1-3H3
InChIKey
QUTWAILAKUEZJQ-UHFFFAOYSA-N
Compound name
1-(2-acetylphenothiazin-10-yl)-2-[(2,4-dimethylphenyl)methylamino]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.15585 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.16313 199.5
[M+Na]+ 439.14507 206.1
[M-H]- 415.14857 205.8
[M+NH4]+ 434.18967 210.6
[M+K]+ 455.11901 199.3
[M+H-H2O]+ 399.15311 189.9
[M+HCOO]- 461.15405 211.3
[M+CH3COO]- 475.16970 207.7
[M+Na-2H]- 437.13052 200.2
[M]+ 416.15530 202.5
[M]- 416.15640 202.5
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.