CID 3055981

73225-64-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.0328 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.04008 160.8
[M+Na]+ 312.02202 169.3
[M-H]- 288.02552 167.1
[M+NH4]+ 307.06662 179.0
[M+K]+ 327.99596 167.5
[M+H-H2O]+ 272.03006 156.5
[M+HCOO]- 334.03100 173.2
[M+CH3COO]- 348.04665 172.4
[M+Na-2H]- 310.00747 166.0
[M]+ 289.03225 161.3
[M]- 289.03335 161.3
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.