CID 160602

Phenethyl isocyanate

Structural Information

Molecular Formula
C9H9NO
SMILES
C1=CC=C(C=C1)CCN=C=O
InChI
InChI=1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKey
HACRKYQRZABURO-UHFFFAOYSA-N
Compound name
2-isocyanatoethylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

3178
Patents

147.06842 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.07570 128.0
[M+Na]+ 170.05764 135.7
[M-H]- 146.06114 133.0
[M+NH4]+ 165.10224 149.7
[M+K]+ 186.03158 134.0
[M+H-H2O]+ 130.06568 121.9
[M+HCOO]- 192.06662 155.8
[M+CH3COO]- 206.08227 178.4
[M+Na-2H]- 168.04309 137.2
[M]+ 147.06787 129.1
[M]- 147.06897 129.1
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

No patent data available for this compound.