CID 3079514

Dibenzo(b,f)thiepin-10(11h)-one, 2-chloro-6-(2-(methylamino)ethoxy)-, hydrochloride

Structural Information

Molecular Formula
C17H16ClNO2S
SMILES
CNCCOC1=CC=CC2=C1SC3=C(CC2=O)C=C(C=C3)Cl
InChI
InChI=1S/C17H16ClNO2S/c1-19-7-8-21-15-4-2-3-13-14(20)10-11-9-12(18)5-6-16(11)22-17(13)15/h2-6,9,19H,7-8,10H2,1H3
InChIKey
RCLIMDJVRQRPBJ-UHFFFAOYSA-N
Compound name
3-chloro-10-[2-(methylamino)ethoxy]-5H-benzo[b][1]benzothiepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.05902 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.06630 172.6
[M+Na]+ 356.04824 180.8
[M-H]- 332.05174 178.8
[M+NH4]+ 351.09284 189.2
[M+K]+ 372.02218 179.5
[M+H-H2O]+ 316.05628 167.9
[M+HCOO]- 378.05722 184.5
[M+CH3COO]- 392.07287 183.4
[M+Na-2H]- 354.03369 176.3
[M]+ 333.05847 175.4
[M]- 333.05957 175.4
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.