CID 224198

Nsc12532

Structural Information

Molecular Formula

C₁₀H₁₂OS

SMILES

CC1=CC2=C(C=C1)OCCSC2

InChI

InChI=1S/C10H12OS/c1-8-2-3-10-9(6-8)7-12-5-4-11-10/h2-3,6H,4-5,7H2,1H3

InChIKey

OOFALYNXLLKGDF-UHFFFAOYSA-N

Compound name

7-methyl-3,5-dihydro-2H-1,4-benzoxathiepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 180.06088 Da
Monoisotopic Mass: 2.5
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]+	181.068156	132.9
[M+Na]+	203.050098	138.3
[M-H]-	179.053604	138.9
[M+NH4]+	198.094703	151.9
[M+K]+	219.024038	140.9
[M+H-H2O]+	163.058140	128.8
[M+HCOO]-	225.059081	147.9
[M+CH3COO]-	239.074731	145.6
[M+Na-2H]-	201.035546	138.3
[M]+	180.06033142	130.4
[M]-	180.06142858	130.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe