CID 3070888

Brn 4479695

Structural Information

Molecular Formula
C15H12ClNOS
SMILES
C1C(C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)C(=O)N
InChI
InChI=1S/C15H12ClNOS/c16-10-5-6-13-9(7-10)8-12(15(17)18)11-3-1-2-4-14(11)19-13/h1-7,12H,8H2,(H2,17,18)
InChIKey
NAZDGXBQTUEZEA-UHFFFAOYSA-N
Compound name
3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.0328 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.04008 160.3
[M+Na]+ 312.02202 168.5
[M-H]- 288.02552 166.2
[M+NH4]+ 307.06662 178.2
[M+K]+ 327.99596 167.1
[M+H-H2O]+ 272.03006 156.3
[M+HCOO]- 334.03100 171.2
[M+CH3COO]- 348.04665 171.6
[M+Na-2H]- 310.00747 163.7
[M]+ 289.03225 159.5
[M]- 289.03335 159.5
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.