CID 213061

25451-62-1

Structural Information

Molecular Formula
C12H17NO4
SMILES
CCC(CO)(COC(=O)N)OC1=CC=CC=C1
InChI
InChI=1S/C12H17NO4/c1-2-12(8-14,9-16-11(13)15)17-10-6-4-3-5-7-10/h3-7,14H,2,8-9H2,1H3,(H2,13,15)
InChIKey
BPRAYQRJTVYEDH-UHFFFAOYSA-N
Compound name
[2-(hydroxymethyl)-2-phenoxybutyl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.11575 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.123026 154.1
[M+Na]+ 262.104968 159.1
[M-H]- 238.108474 155.4
[M+NH4]+ 257.149573 170.2
[M+K]+ 278.078908 157.7
[M+H-H2O]+ 222.113010 147.7
[M+HCOO]- 284.113951 175.1
[M+CH3COO]- 298.129601 189.9
[M+Na-2H]- 260.090416 159.1
[M]+ 239.11520142 155.3
[M]- 239.11629858 155.3
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.