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

58
Patents

175.0667 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.073976 137.4
[M+Na]+ 198.055918 144.0
[M-H]- 174.059424 139.1
[M+NH4]+ 193.100523 158.6
[M+K]+ 214.029858 143.4
[M+H-H2O]+ 158.063960 131.6
[M+HCOO]- 220.064901 157.7
[M+CH3COO]- 234.080551 183.8
[M+Na-2H]- 196.041366 140.1
[M]+ 175.06615142 143.0
[M]- 175.06724858 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