CID 4575623

1-ethyl-4-(2-isocyanatoethyl)benzene

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

108
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 136.8
[M+Na]+ 198.08894 144.6
[M-H]- 174.09244 141.9
[M+NH4]+ 193.13354 157.8
[M+K]+ 214.06288 142.4
[M+H-H2O]+ 158.09698 130.6
[M+HCOO]- 220.09792 164.0
[M+CH3COO]- 234.11357 185.6
[M+Na-2H]- 196.07439 144.2
[M]+ 175.09917 139.0
[M]- 175.10027 139.0
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