CID 128851

Acetyl isothiocyanate

Structural Information

Molecular Formula
C3H3NOS
SMILES
CC(=O)N=C=S
InChI
InChI=1S/C3H3NOS/c1-3(5)4-2-6/h1H3
InChIKey
VITFJKNVGRZRKB-UHFFFAOYSA-N
Compound name
acetyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

545
Patents

100.99354 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 102.00082 115.0
[M+Na]+ 123.98276 123.8
[M-H]- 99.986264 117.6
[M+NH4]+ 119.02736 139.2
[M+K]+ 139.95670 123.3
[M+H-H2O]+ 83.990800 110.4
[M+HCOO]- 145.99174 136.5
[M+CH3COO]- 160.00739 168.1
[M+Na-2H]- 121.96821 119.6
[M]+ 100.99299 116.9
[M]- 100.99409 116.9
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.