CID 217262

2,2-diethoxyethyl thiocyanate

Structural Information

Molecular Formula
C7H13NO2S
SMILES
CCOC(CSC#N)OCC
InChI
InChI=1S/C7H13NO2S/c1-3-9-7(10-4-2)5-11-6-8/h7H,3-5H2,1-2H3
InChIKey
GYEKCZCXSJSOQH-UHFFFAOYSA-N
Compound name
2,2-diethoxyethyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.0667 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07398 136.2
[M+Na]+ 198.05592 144.8
[M-H]- 174.05942 137.7
[M+NH4]+ 193.10052 155.3
[M+K]+ 214.02986 144.9
[M+H-H2O]+ 158.06396 124.7
[M+HCOO]- 220.06490 150.9
[M+CH3COO]- 234.08055 192.4
[M+Na-2H]- 196.04137 138.7
[M]+ 175.06615 137.0
[M]- 175.06725 137.0
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

No patent data available for this compound.