CID 123411

3-isothiocyanatoprop-1-yne

Structural Information

Molecular Formula
C4H3NS
SMILES
C#CCN=C=S
InChI
InChI=1S/C4H3NS/c1-2-3-5-4-6/h1H,3H2
InChIKey
XCXOHPXTLZMKQJ-UHFFFAOYSA-N
Compound name
3-isothiocyanatoprop-1-yne
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

36
Patents

96.99862 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 98.005896 118.7
[M+Na]+ 119.98784 129.5
[M-H]- 95.991344 120.9
[M+NH4]+ 115.03244 140.6
[M+K]+ 135.96178 128.0
[M+H-H2O]+ 79.995880 108.2
[M+HCOO]- 141.99682 134.9
[M+CH3COO]- 156.01247 177.9
[M+Na-2H]- 117.97329 123.2
[M]+ 96.998071 115.1
[M]- 96.999169 115.1
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