CID 2759576

2-isothiocyanato-1-methoxypropane

Structural Information

Molecular Formula
C5H9NOS
SMILES
CC(COC)N=C=S
InChI
InChI=1S/C5H9NOS/c1-5(3-7-2)6-4-8/h5H,3H2,1-2H3
InChIKey
DJMXQOUSROJLDL-UHFFFAOYSA-N
Compound name
2-isothiocyanato-1-methoxypropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

131.04048 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.04776 125.1
[M+Na]+ 154.02970 132.7
[M-H]- 130.03320 127.3
[M+NH4]+ 149.07430 148.1
[M+K]+ 170.00364 132.2
[M+H-H2O]+ 114.03774 120.0
[M+HCOO]- 176.03868 145.7
[M+CH3COO]- 190.05433 175.8
[M+Na-2H]- 152.01515 128.7
[M]+ 131.03993 128.5
[M]- 131.04103 128.5
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