CID 13134054

4-isothiocyanatobutan-2-one

Structural Information

Molecular Formula
C5H7NOS
SMILES
CC(=O)CCN=C=S
InChI
InChI=1S/C5H7NOS/c1-5(7)2-3-6-4-8/h2-3H2,1H3
InChIKey
LBYTUOGLEPSSAI-UHFFFAOYSA-N
Compound name
4-isothiocyanatobutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

129.02484 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.032116 123.9
[M+Na]+ 152.014058 131.8
[M-H]- 128.017564 126.1
[M+NH4]+ 147.058663 146.9
[M+K]+ 167.987998 130.6
[M+H-H2O]+ 112.022100 118.8
[M+HCOO]- 174.023041 144.7
[M+CH3COO]- 188.038691 174.8
[M+Na-2H]- 149.999506 127.5
[M]+ 129.02429142 126.5
[M]- 129.02538858 126.5
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