CID 165504298

Methyl 3-isothiocyanatocyclobutane-1-carboxylate

Structural Information

Molecular Formula
C7H9NO2S
SMILES
COC(=O)C1CC(C1)N=C=S
InChI
InChI=1S/C7H9NO2S/c1-10-7(9)5-2-6(3-5)8-4-11/h5-6H,2-3H2,1H3
InChIKey
ILULNFQPAGQLBP-UHFFFAOYSA-N
Compound name
methyl 3-isothiocyanatocyclobutane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

171.0354 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.042676 131.4
[M+Na]+ 194.024618 136.5
[M-H]- 170.028124 136.1
[M+NH4]+ 189.069223 145.8
[M+K]+ 209.998558 138.6
[M+H-H2O]+ 154.032660 119.7
[M+HCOO]- 216.033601 149.9
[M+CH3COO]- 230.049251 184.7
[M+Na-2H]- 192.010066 133.1
[M]+ 171.03485142 141.9
[M]- 171.03594858 141.9
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.