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

547
Patents

100.99354 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 102.000816 115.0
[M+Na]+ 123.982758 123.8
[M-H]- 99.986264 117.6
[M+NH4]+ 119.027363 139.2
[M+K]+ 139.956698 123.3
[M+H-H2O]+ 83.990800 110.4
[M+HCOO]- 145.991741 136.5
[M+CH3COO]- 160.007391 168.1
[M+Na-2H]- 121.968206 119.6
[M]+ 100.99299142 116.9
[M]- 100.99408858 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

literature stripe

Patent stripe

patents stripe