CID 5003681

5-indanyl isocyanate

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

325
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 130.3
[M+Na]+ 182.05764 138.8
[M-H]- 158.06114 136.3
[M+NH4]+ 177.10224 154.5
[M+K]+ 198.03158 136.3
[M+H-H2O]+ 142.06568 124.6
[M+HCOO]- 204.06662 157.0
[M+CH3COO]- 218.08227 180.2
[M+Na-2H]- 180.04309 137.9
[M]+ 159.06787 130.1
[M]- 159.06897 130.1
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