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

166
Patents

147.0354 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.042676 128.5
[M+Na]+ 170.024618 135.9
[M-H]- 146.028124 130.5
[M+NH4]+ 165.069223 150.7
[M+K]+ 185.998558 135.8
[M+H-H2O]+ 130.032660 123.0
[M+HCOO]- 192.033601 149.3
[M+CH3COO]- 206.049251 177.8
[M+Na-2H]- 168.010066 132.1
[M]+ 147.03485142 133.2
[M]- 147.03594858 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