CID 377608

1,1-diethoxy-2-isothiocyanatoethane

Structural Information

Molecular Formula
C7H13NO2S
SMILES
CCOC(CN=C=S)OCC
InChI
InChI=1S/C7H13NO2S/c1-3-9-7(10-4-2)5-8-6-11/h7H,3-5H2,1-2H3
InChIKey
HPRRRCJCXROIAC-UHFFFAOYSA-N
Compound name
1,1-diethoxy-2-isothiocyanatoethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

175.0667 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07398 137.4
[M+Na]+ 198.05592 144.0
[M-H]- 174.05942 139.1
[M+NH4]+ 193.10052 158.6
[M+K]+ 214.02986 143.4
[M+H-H2O]+ 158.06396 131.6
[M+HCOO]- 220.06490 157.7
[M+CH3COO]- 234.08055 183.8
[M+Na-2H]- 196.04137 140.1
[M]+ 175.06615 143.0
[M]- 175.06725 143.0
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