CID 43514667

Oxane-4-carbonyl isothiocyanate

Structural Information

Molecular Formula
C7H9NO2S
SMILES
C1COCCC1C(=O)N=C=S
InChI
InChI=1S/C7H9NO2S/c9-7(8-5-11)6-1-3-10-4-2-6/h6H,1-4H2
InChIKey
QCPPHZGZDOALJG-UHFFFAOYSA-N
Compound name
oxane-4-carbonyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

171.0354 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.042676 134.6
[M+Na]+ 194.024618 140.1
[M-H]- 170.028124 139.7
[M+NH4]+ 189.069223 154.1
[M+K]+ 209.998558 139.8
[M+H-H2O]+ 154.032660 128.6
[M+HCOO]- 216.033601 151.8
[M+CH3COO]- 230.049251 178.5
[M+Na-2H]- 192.010066 138.2
[M]+ 171.03485142 133.2
[M]- 171.03594858 133.2
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.