CID 111459

5jd40ssz8w

Structural Information

Molecular Formula
C17H24N2O3
SMILES
CCCCC(CC)COC(=O)NC1=C(C=CC(=C1)N=C=O)C
InChI
InChI=1S/C17H24N2O3/c1-4-6-7-14(5-2)11-22-17(21)19-16-10-15(18-12-20)9-8-13(16)3/h8-10,14H,4-7,11H2,1-3H3,(H,19,21)
InChIKey
MWWURILGWWGBNV-UHFFFAOYSA-N
Compound name
2-ethylhexyl N-(5-isocyanato-2-methylphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

304.17868 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.18596 174.6
[M+Na]+ 327.16790 179.5
[M-H]- 303.17140 179.0
[M+NH4]+ 322.21250 189.9
[M+K]+ 343.14184 177.4
[M+H-H2O]+ 287.17594 166.6
[M+HCOO]- 349.17688 199.3
[M+CH3COO]- 363.19253 213.5
[M+Na-2H]- 325.15335 175.8
[M]+ 304.17813 179.3
[M]- 304.17923 179.3
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.