CID 512438

Schembl6313843

Structural Information

Molecular Formula

C₁₄H₁₃ClN₂OS

SMILES

C=CCN1CCNC(=O)C2=C1C3=C(S2)C=CC(=C3)Cl

InChI

InChI=1S/C14H13ClN2OS/c1-2-6-17-7-5-16-14(18)13-12(17)10-8-9(15)3-4-11(10)19-13/h2-4,8H,1,5-7H2,(H,16,18)

InChIKey

RHHNEBSRXDWBQJ-UHFFFAOYSA-N

Compound name

9-chloro-1-prop-2-enyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 292.0437 Da
Monoisotopic Mass: 3.7
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]+	293.050976	164.0
[M+Na]+	315.032918	174.8
[M-H]-	291.036424	167.2
[M+NH4]+	310.077523	181.2
[M+K]+	331.006858	171.2
[M+H-H2O]+	275.040960	158.1
[M+HCOO]-	337.041901	172.8
[M+CH3COO]-	351.057551	175.0
[M+Na-2H]-	313.018366	164.9
[M]+	292.04315142	164.3
[M]-	292.04424858	164.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe