CID 50322

Vufb-10541

Structural Information

Molecular Formula
C15H14ClNS
SMILES
CNC1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C15H14ClNS/c1-17-13-8-10-4-2-3-5-14(10)18-15-7-6-11(16)9-12(13)15/h2-7,9,13,17H,8H2,1H3
InChIKey
GELLOIGXEMYIOR-UHFFFAOYSA-N
Compound name
3-chloro-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.05356 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.06084 156.3
[M+Na]+ 298.04278 169.8
[M+NH4]+ 293.08738 167.0
[M+K]+ 314.01672 160.0
[M-H]- 274.04628 161.6
[M+Na-2H]- 296.02823 163.8
[M]+ 275.05301 160.8
[M]- 275.05411 160.8
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.