CID 2782179

58749-51-2

Structural Information

Molecular Formula
C7H7NOS
SMILES
C1=CSC(=C1)CCN=C=O
InChI
InChI=1S/C7H7NOS/c9-6-8-4-3-7-2-1-5-10-7/h1-2,5H,3-4H2
InChIKey
KAJZMNLREUEZSH-UHFFFAOYSA-N
Compound name
2-(2-isocyanatoethyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

243
Patents

153.02484 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.03212 129.8
[M+Na]+ 176.01406 138.7
[M-H]- 152.01756 135.3
[M+NH4]+ 171.05866 153.7
[M+K]+ 191.98800 136.8
[M+H-H2O]+ 136.02210 124.1
[M+HCOO]- 198.02304 153.6
[M+CH3COO]- 212.03869 176.3
[M+Na-2H]- 173.99951 134.0
[M]+ 153.02429 133.1
[M]- 153.02539 133.1
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