CID 255285

Trans-2-phenylcyclopropyl isocyanate

Structural Information

Molecular Formula
C10H9NO
SMILES
C1[C@H]([C@@H]1N=C=O)C2=CC=CC=C2
InChI
InChI=1S/C10H9NO/c12-7-11-10-6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6H2/t9-,10+/m0/s1
InChIKey
DYUXVJAFBUZREW-VHSXEESVSA-N
Compound name
[(1S,2R)-2-isocyanatocyclopropyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

678
Patents

159.06842 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.07570 134.3
[M+Na]+ 182.05764 148.8
[M+NH4]+ 177.10224 144.1
[M+K]+ 198.03158 142.8
[M-H]- 158.06114 145.6
[M+Na-2H]- 180.04309 145.7
[M]+ 159.06787 140.6
[M]- 159.06897 140.6
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