CID 3052647

Vufb-10542

Structural Information

Molecular Formula
C18H16ClNS
SMILES
CN(CC#C)C1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C18H16ClNS/c1-3-10-20(2)16-11-13-6-4-5-7-17(13)21-18-9-8-14(19)12-15(16)18/h1,4-9,12,16H,10-11H2,2H3
InChIKey
MZLQXVQEDPRDDP-UHFFFAOYSA-N
Compound name
3-chloro-N-methyl-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.06918 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.07646 166.0
[M+Na]+ 336.05840 178.6
[M+NH4]+ 331.10300 172.7
[M+K]+ 352.03234 166.6
[M-H]- 312.06190 163.5
[M+Na-2H]- 334.04385 169.9
[M]+ 313.06863 167.3
[M]- 313.06973 167.3
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.