CID 6857969

Vufb-12396

Structural Information

Molecular Formula
C14H12ClNOS
SMILES
C1C(C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)Cl)N
InChI
InChI=1S/C14H12ClNOS/c15-10-5-6-13-9(7-10)8-12(16)11-3-1-2-4-14(11)18(13)17/h1-7,12H,8,16H2
InChIKey
ZQIXONVNYAVAFC-UHFFFAOYSA-N
Compound name
3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.0328 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.04008 155.1
[M+Na]+ 300.02202 168.4
[M+NH4]+ 295.06662 165.0
[M+K]+ 315.99596 159.5
[M-H]- 276.02552 159.6
[M+Na-2H]- 298.00747 161.7
[M]+ 277.03225 159.2
[M]- 277.03335 159.2
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

No patent data available for this compound.