CID 8196

2-(2-butoxyethoxy)ethyl thiocyanate

Structural Information

Molecular Formula
C9H17NO2S
SMILES
CCCCOCCOCCSC#N
InChI
InChI=1S/C9H17NO2S/c1-2-3-4-11-5-6-12-7-8-13-9-10/h2-8H2,1H3
InChIKey
JVGPVVUTUMQJKL-UHFFFAOYSA-N
Compound name
2-(2-butoxyethoxy)ethyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

8
References

2968
Patents

203.098 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.10528 142.1
[M+Na]+ 226.08722 150.2
[M-H]- 202.09072 143.3
[M+NH4]+ 221.13182 160.3
[M+K]+ 242.06116 149.5
[M+H-H2O]+ 186.09526 130.3
[M+HCOO]- 248.09620 157.2
[M+CH3COO]- 262.11185 197.1
[M+Na-2H]- 224.07267 144.9
[M]+ 203.09745 144.2
[M]- 203.09855 144.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe