CID 154699886

Ns00117610

Structural Information

Molecular Formula

C₁₆H₁₅ClN₂O₂S

SMILES

CC(C1=CC2=C(S1)N(C(=O)CN=C2C3=CC=CC=C3Cl)C)O

InChI

InChI=1S/C16H15ClN2O2S/c1-9(20)13-7-11-15(10-5-3-4-6-12(10)17)18-8-14(21)19(2)16(11)22-13/h3-7,9,20H,8H2,1-2H3

InChIKey

PVDJJNSOPTZFFV-UHFFFAOYSA-N

Compound name

5-(2-chlorophenyl)-7-(1-hydroxyethyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 334.0543 Da
Monoisotopic Mass: 2.2
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]+	335.061576	174.2
[M+Na]+	357.043518	184.0
[M-H]-	333.047024	180.0
[M+NH4]+	352.088123	188.8
[M+K]+	373.017458	182.4
[M+H-H2O]+	317.051560	167.4
[M+HCOO]-	379.052501	183.0
[M+CH3COO]-	393.068151	184.8
[M+Na-2H]-	355.028966	172.2
[M]+	334.05375142	175.9
[M]-	334.05484858	175.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.