CID 20363260

3-isocyanatothiolane

Structural Information

Molecular Formula
C5H7NOS
SMILES
C1CSCC1N=C=O
InChI
InChI=1S/C5H7NOS/c7-4-6-5-1-2-8-3-5/h5H,1-3H2
InChIKey
QHWLFULOSCBUMM-UHFFFAOYSA-N
Compound name
3-isocyanatothiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

129.02484 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.03212 124.4
[M+Na]+ 152.01406 131.9
[M-H]- 128.01756 129.4
[M+NH4]+ 147.05866 149.0
[M+K]+ 167.98800 131.1
[M+H-H2O]+ 112.02210 119.1
[M+HCOO]- 174.02304 145.8
[M+CH3COO]- 188.03869 171.0
[M+Na-2H]- 149.99951 127.7
[M]+ 129.02429 124.1
[M]- 129.02539 124.1
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

patents stripe