CID 93998

54634-94-5

Structural Information

Molecular Formula
C17H24N2O3
SMILES
CCCCC(CC)COC(=O)NC1=CC=CC(=C1)CN=C=O
InChI
InChI=1S/C17H24N2O3/c1-3-5-7-14(4-2)12-22-17(21)19-16-9-6-8-15(10-16)11-18-13-20/h6,8-10,14H,3-5,7,11-12H2,1-2H3,(H,19,21)
InChIKey
HZXOAHQYDYYYQI-UHFFFAOYSA-N
Compound name
2-ethylhexyl N-[3-(isocyanatomethyl)phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

304.17868 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.18596 175.3
[M+Na]+ 327.16790 183.9
[M+NH4]+ 322.21250 180.6
[M+K]+ 343.14184 177.6
[M-H]- 303.17140 176.6
[M+Na-2H]- 325.15335 179.1
[M]+ 304.17813 176.4
[M]- 304.17923 176.4
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.