CID 123475

2-methoxyethyl isothiocyanate

Structural Information

Molecular Formula
C4H7NOS
SMILES
COCCN=C=S
InChI
InChI=1S/C4H7NOS/c1-6-3-2-5-4-7/h2-3H2,1H3
InChIKey
HTSAVXAFEVUJQE-UHFFFAOYSA-N
Compound name
1-isothiocyanato-2-methoxyethane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

289
Patents

117.02483 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.032106 120.0
[M+Na]+ 140.014048 128.3
[M-H]- 116.017554 122.2
[M+NH4]+ 135.058653 143.6
[M+K]+ 155.987988 127.6
[M+H-H2O]+ 100.022090 115.0
[M+HCOO]- 162.023031 142.0
[M+CH3COO]- 176.038681 172.0
[M+Na-2H]- 137.999496 125.2
[M]+ 117.02428142 123.6
[M]- 117.02537858 123.6
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