CID 144710

75052-04-9

Structural Information

Molecular Formula
C5H9NO2S
SMILES
COC(CN=C=S)OC
InChI
InChI=1S/C5H9NO2S/c1-7-5(8-2)3-6-4-9/h5H,3H2,1-2H3
InChIKey
LMLTWPRCKDMKLQ-UHFFFAOYSA-N
Compound name
2-isothiocyanato-1,1-dimethoxyethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

130
Patents

147.0354 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.04268 128.5
[M+Na]+ 170.02462 135.9
[M-H]- 146.02812 130.5
[M+NH4]+ 165.06922 150.7
[M+K]+ 185.99856 135.8
[M+H-H2O]+ 130.03266 123.0
[M+HCOO]- 192.03360 149.3
[M+CH3COO]- 206.04925 177.8
[M+Na-2H]- 168.01007 132.1
[M]+ 147.03485 133.2
[M]- 147.03595 133.2
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