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]+ 146.06342 129.7
[M+Na]+ 168.04536 136.8
[M-H]- 144.04886 131.6
[M+NH4]+ 163.08996 152.1
[M+K]+ 184.01930 136.0
[M+H-H2O]+ 128.05340 124.3
[M+HCOO]- 190.05434 149.9
[M+CH3COO]- 204.06999 178.8
[M+Na-2H]- 166.03081 132.7
[M]+ 145.05559 133.4
[M]- 145.05669 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.