CID 3005004

Nsc667465

Structural Information

Molecular Formula
C12H9NS2
SMILES
C1C(=S)NC2=C(S1)C3=CC=CC=C3C=C2
InChI
InChI=1S/C12H9NS2/c14-11-7-15-12-9-4-2-1-3-8(9)5-6-10(12)13-11/h1-6H,7H2,(H,13,14)
InChIKey
QRKULOHBEXBATE-UHFFFAOYSA-N
Compound name
4H-benzo[h][1,4]benzothiazine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.01764 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.02492 140.7
[M+Na]+ 254.00686 150.1
[M-H]- 230.01036 142.9
[M+NH4]+ 249.05146 159.8
[M+K]+ 269.98080 143.0
[M+H-H2O]+ 214.01490 135.5
[M+HCOO]- 276.01584 148.4
[M+CH3COO]- 290.03149 152.3
[M+Na-2H]- 251.99231 145.9
[M]+ 231.01709 139.0
[M]- 231.01819 139.0
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.