CID 13181304

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

Structural Information

Molecular Formula
C6H7NO2S
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

1
Patents

157.01974 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.027016 128.2
[M+Na]+ 180.008958 136.1
[M-H]- 156.012464 134.2
[M+NH4]+ 175.053563 148.9
[M+K]+ 195.982898 136.0
[M+H-H2O]+ 140.017000 122.5
[M+HCOO]- 202.017941 148.1
[M+CH3COO]- 216.033591 176.9
[M+Na-2H]- 177.994406 133.8
[M]+ 157.01919142 129.7
[M]- 157.02028858 129.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe