CID 395395

Nsc699931

Structural Information

Molecular Formula
C16H12ClNOS
SMILES
C1C(O1)CSC2=C3C=CC(=CC3=NC4=CC=CC=C42)Cl
InChI
InChI=1S/C16H12ClNOS/c17-10-5-6-13-15(7-10)18-14-4-2-1-3-12(14)16(13)20-9-11-8-19-11/h1-7,11H,8-9H2
InChIKey
TVZHVHHLJPEOGD-UHFFFAOYSA-N
Compound name
3-chloro-9-(oxiran-2-ylmethylsulfanyl)acridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

301.0328 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.04008 159.7
[M+Na]+ 324.02202 173.0
[M-H]- 300.02552 168.2
[M+NH4]+ 319.06662 171.5
[M+K]+ 339.99596 167.4
[M+H-H2O]+ 284.03006 152.3
[M+HCOO]- 346.03100 172.3
[M+CH3COO]- 360.04665 172.2
[M+Na-2H]- 322.00747 166.9
[M]+ 301.03225 169.3
[M]- 301.03335 169.3
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

No patent data available for this compound.