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

8
Patents

129.02484 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.032116 124.4
[M+Na]+ 152.014058 131.9
[M-H]- 128.017564 129.4
[M+NH4]+ 147.058663 149.0
[M+K]+ 167.987998 131.1
[M+H-H2O]+ 112.022100 119.1
[M+HCOO]- 174.023041 145.8
[M+CH3COO]- 188.038691 171.0
[M+Na-2H]- 149.999506 127.7
[M]+ 129.02429142 124.1
[M]- 129.02538858 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