CID 4575623

4-ethylphenethyl isocyanate

Structural Information

Molecular Formula
C11H13NO
SMILES
CCC1=CC=C(C=C1)CCN=C=O
InChI
InChI=1S/C11H13NO/c1-2-10-3-5-11(6-4-10)7-8-12-9-13/h3-6H,2,7-8H2,1H3
InChIKey
RBYBLAVTEAMCBH-UHFFFAOYSA-N
Compound name
1-ethyl-4-(2-isocyanatoethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

175.09972 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.10700 138.5
[M+Na]+ 198.08894 151.5
[M+NH4]+ 193.13354 147.3
[M+K]+ 214.06288 143.5
[M-H]- 174.09244 141.8
[M+Na-2H]- 196.07439 146.3
[M]+ 175.09917 141.2
[M]- 175.10027 141.2
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