CID 61862457

3-isothiocyanato-n,n-dimethylpropanamide

Structural Information

Molecular Formula
C6H10N2OS
SMILES
CN(C)C(=O)CCN=C=S
InChI
InChI=1S/C6H10N2OS/c1-8(2)6(9)3-4-7-5-10/h3-4H2,1-2H3
InChIKey
ZWWKEVYFKUZQLH-UHFFFAOYSA-N
Compound name
3-isothiocyanato-N,N-dimethylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.05139 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.058666 133.1
[M+Na]+ 181.040608 139.8
[M-H]- 157.044114 136.4
[M+NH4]+ 176.085213 155.1
[M+K]+ 197.014548 139.6
[M+H-H2O]+ 141.048650 127.0
[M+HCOO]- 203.049591 154.9
[M+CH3COO]- 217.065241 185.5
[M+Na-2H]- 179.026056 135.7
[M]+ 158.05084142 136.4
[M]- 158.05193858 136.4
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.