CID 236859

5-amino-4-bromo-6h-anthra(9,1-cd)isothiazol-6-one

Structural Information

Molecular Formula
C14H7BrN2OS
SMILES
C1=CC=C2C(=C1)C3=NSC4=CC(=C(C(=C43)C2=O)N)Br
InChI
InChI=1S/C14H7BrN2OS/c15-8-5-9-10-11(12(8)16)14(18)7-4-2-1-3-6(7)13(10)17-19-9/h1-5H,16H2
InChIKey
JYVZVTJUNHUKFD-UHFFFAOYSA-N
Compound name
10-amino-11-bromo-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

2
Patents

329.94626 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.95354 158.0
[M+Na]+ 352.93548 174.0
[M-H]- 328.93898 166.0
[M+NH4]+ 347.98008 180.4
[M+K]+ 368.90942 160.9
[M+H-H2O]+ 312.94352 158.7
[M+HCOO]- 374.94446 173.7
[M+CH3COO]- 388.96011 173.2
[M+Na-2H]- 350.92093 165.5
[M]+ 329.94571 181.2
[M]- 329.94681 181.2
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

patents stripe