CID 3077585

Brn 4880145

Structural Information

Molecular Formula
C21H14ClNOS
SMILES
C1=CC=C(C=C1)C(=O)CSC2=C3C=CC(=CC3=NC4=CC=CC=C42)Cl
InChI
InChI=1S/C21H14ClNOS/c22-15-10-11-17-19(12-15)23-18-9-5-4-8-16(18)21(17)25-13-20(24)14-6-2-1-3-7-14/h1-12H,13H2
InChIKey
CSTCCOZGJYQAPQ-UHFFFAOYSA-N
Compound name
2-(3-chloroacridin-9-yl)sulfanyl-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.04846 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.05574 180.4
[M+Na]+ 386.03768 191.4
[M-H]- 362.04118 187.7
[M+NH4]+ 381.08228 195.0
[M+K]+ 402.01162 182.9
[M+H-H2O]+ 346.04572 172.1
[M+HCOO]- 408.04666 191.9
[M+CH3COO]- 422.06231 191.4
[M+Na-2H]- 384.02313 185.9
[M]+ 363.04791 187.0
[M]- 363.04901 187.0
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.