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

22
Patents

231.12593 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.133206 151.7
[M+Na]+ 254.115148 156.2
[M-H]- 230.118654 158.6
[M+NH4]+ 249.159753 169.4
[M+K]+ 270.089088 153.7
[M+H-H2O]+ 214.123190 143.7
[M+HCOO]- 276.124131 175.1
[M+CH3COO]- 290.139781 193.4
[M+Na-2H]- 252.100596 156.9
[M]+ 231.12538142 149.3
[M]- 231.12647858 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