CID 3041990

Vufb10.566

Structural Information

Molecular Formula

C₁₉H₂₀ClFN₂S

SMILES

CN1CCN(CC1)C2CC3=C(C=C(C=C3)Cl)SC4=C2C=C(C=C4)F

InChI

InChI=1S/C19H20ClFN2S/c1-22-6-8-23(9-7-22)17-10-13-2-3-14(20)11-19(13)24-18-5-4-15(21)12-16(17)18/h2-5,11-12,17H,6-10H2,1H3

InChIKey

GPRZDPJGSSBXME-UHFFFAOYSA-N

Compound name

1-(9-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 362.102 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	363.109276	180.4
[M+Na]+	385.091218	188.5
[M-H]-	361.094724	184.8
[M+NH4]+	380.135823	193.4
[M+K]+	401.065158	185.0
[M+H-H2O]+	345.099260	171.4
[M+HCOO]-	407.100201	184.2
[M+CH3COO]-	421.115851	188.9
[M+Na-2H]-	383.076666	180.5
[M]+	362.10145142	176.5
[M]-	362.10254858	176.5

Literature stripe

literature stripe

Patent stripe

patents stripe