CID 140624

Methoxymethyl isothiocyanate

Structural Information

Molecular Formula
C3H5NOS
SMILES
COCN=C=S
InChI
InChI=1S/C3H5NOS/c1-5-2-4-3-6/h2H2,1H3
InChIKey
SWHVODLGSMJMND-UHFFFAOYSA-N
Compound name
isothiocyanato(methoxy)methane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

103.009186 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 104.016462 115.5
[M+Na]+ 125.998404 124.2
[M-H]- 102.001910 117.9
[M+NH4]+ 121.043009 139.6
[M+K]+ 141.972344 123.8
[M+H-H2O]+ 86.006446 110.7
[M+HCOO]- 148.007387 137.8
[M+CH3COO]- 162.023037 168.9
[M+Na-2H]- 123.983852 121.2
[M]+ 103.00863742 118.7
[M]- 103.00973458 118.7
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