CID 236866

6h-anthra(9,1-cd)isothiazol-6-one, 3-methyl-

Structural Information

Molecular Formula
C15H9NOS
SMILES
CC1=C2C3=C(C=C1)C(=O)C4=CC=CC=C4C3=NS2
InChI
InChI=1S/C15H9NOS/c1-8-6-7-11-12-13(16-18-15(8)12)9-4-2-3-5-10(9)14(11)17/h2-7H,1H3
InChIKey
OHUNLYWPXFRLJI-UHFFFAOYSA-N
Compound name
12-methyl-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

251.04048 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.04776 152.2
[M+Na]+ 274.02970 165.5
[M-H]- 250.03320 158.1
[M+NH4]+ 269.07430 174.7
[M+K]+ 290.00364 159.8
[M+H-H2O]+ 234.03774 146.5
[M+HCOO]- 296.03868 169.4
[M+CH3COO]- 310.05433 166.3
[M+Na-2H]- 272.01515 158.7
[M]+ 251.03993 158.8
[M]- 251.04103 158.8
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.