CID 11863570

745784-13-8

Structural Information

Molecular Formula
C14H17NO2
SMILES
C1CC[C@H]([C@@H](C1)N=C=O)OCC2=CC=CC=C2
InChI
InChI=1S/C14H17NO2/c16-11-15-13-8-4-5-9-14(13)17-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-10H2/t13-,14-/m1/s1
InChIKey
HWVZRVVQFLEXHN-ZIAGYGMSSA-N
Compound name
[(1R,2R)-2-isocyanatocyclohexyl]oxymethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

231.12593 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.13321 151.7
[M+Na]+ 254.11515 156.2
[M-H]- 230.11865 158.6
[M+NH4]+ 249.15975 169.4
[M+K]+ 270.08909 153.7
[M+H-H2O]+ 214.12319 143.7
[M+HCOO]- 276.12413 175.1
[M+CH3COO]- 290.13978 193.4
[M+Na-2H]- 252.10060 156.9
[M]+ 231.12538 149.3
[M]- 231.12648 149.3
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

patents stripe