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 175.0
[M+Na]+ 327.16790 178.9
[M-H]- 303.17140 178.9
[M+NH4]+ 322.21250 189.9
[M+K]+ 343.14184 176.7
[M+H-H2O]+ 287.17594 166.7
[M+HCOO]- 349.17688 199.7
[M+CH3COO]- 363.19253 212.3
[M+Na-2H]- 325.15335 176.8
[M]+ 304.17813 179.2
[M]- 304.17923 179.2
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

No patent data available for this compound.