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

3075
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

literature stripe

Patent stripe

patents stripe