CID 61955016

1-isothiocyanato-3-methoxy-2-methylpropane

Structural Information

Molecular Formula
C6H11NOS
SMILES
CC(CN=C=S)COC
InChI
InChI=1S/C6H11NOS/c1-6(4-8-2)3-7-5-9/h6H,3-4H2,1-2H3
InChIKey
NZRZMYHFYNEAPA-UHFFFAOYSA-N
Compound name
1-isothiocyanato-3-methoxy-2-methylpropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

145.05614 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.063416 129.7
[M+Na]+ 168.045358 136.8
[M-H]- 144.048864 131.6
[M+NH4]+ 163.089963 152.1
[M+K]+ 184.019298 136.0
[M+H-H2O]+ 128.053400 124.3
[M+HCOO]- 190.054341 149.9
[M+CH3COO]- 204.069991 178.8
[M+Na-2H]- 166.030806 132.7
[M]+ 145.05559142 133.4
[M]- 145.05668858 133.4
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.