CID 2759243

Furan-2-carbonyl isothiocyanate

Structural Information

Molecular Formula
C6H3NO2S
SMILES
C1=COC(=C1)C(=O)N=C=S
InChI
InChI=1S/C6H3NO2S/c8-6(7-4-10)5-2-1-3-9-5/h1-3H
InChIKey
ILQPDHJLKUOZTC-UHFFFAOYSA-N
Compound name
furan-2-carbonyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

47
Patents

152.98845 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.99573 128.8
[M+Na]+ 175.97767 138.1
[M-H]- 151.98117 135.2
[M+NH4]+ 171.02227 151.3
[M+K]+ 191.95161 137.6
[M+H-H2O]+ 135.98571 123.5
[M+HCOO]- 197.98665 151.4
[M+CH3COO]- 212.00230 174.4
[M+Na-2H]- 173.96312 133.3
[M]+ 152.98790 132.2
[M]- 152.98900 132.2
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