CID 5003681

5-isocyanatoindane

Structural Information

Molecular Formula
C10H9NO
SMILES
C1CC2=C(C1)C=C(C=C2)N=C=O
InChI
InChI=1S/C10H9NO/c12-7-11-10-5-4-8-2-1-3-9(8)6-10/h4-6H,1-3H2
InChIKey
PYJJKIOYUUDDDM-UHFFFAOYSA-N
Compound name
5-isocyanato-2,3-dihydro-1H-indene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

298
Patents

159.06842 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.07570 132.4
[M+Na]+ 182.05764 144.5
[M+NH4]+ 177.10224 142.2
[M+K]+ 198.03158 138.7
[M-H]- 158.06114 135.6
[M+Na-2H]- 180.04309 139.0
[M]+ 159.06787 134.9
[M]- 159.06897 134.9
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

patents stripe