CID 13181304

88258-66-6

Structural Information

Molecular Formula

SMILES

CC1=C(SCCO1)N=C=O

InChI

InChI=1S/C6H7NO2S/c1-5-6(7-4-8)10-3-2-9-5/h2-3H2,1H3

InChIKey

BGNUJDBOOHMBGL-UHFFFAOYSA-N

Compound name

5-isocyanato-6-methyl-2,3-dihydro-1,4-oxathiine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 157.01974 Da
Monoisotopic Mass: 2.1
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]+	158.02702	128.2
[M+Na]+	180.00896	136.1
[M-H]-	156.01246	134.2
[M+NH4]+	175.05356	148.9
[M+K]+	195.98290	136.0
[M+H-H2O]+	140.01700	122.5
[M+HCOO]-	202.01794	148.1
[M+CH3COO]-	216.03359	176.9
[M+Na-2H]-	177.99441	133.8
[M]+	157.01919	129.7
[M]-	157.02029	129.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe