CID 113455

P-(1-methyl-1-phenylethyl)phenyl hydrogen carbonate

Structural Information

Molecular Formula
C16H16O3
SMILES
CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)OC(=O)O
InChI
InChI=1S/C16H16O3/c1-16(2,12-6-4-3-5-7-12)13-8-10-14(11-9-13)19-15(17)18/h3-11H,1-2H3,(H,17,18)
InChIKey
UGKSTGOPBDJAGS-UHFFFAOYSA-N
Compound name
[4-(2-phenylpropan-2-yl)phenyl] hydrogen carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

408
Patents

256.10995 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.117226 158.1
[M+Na]+ 279.099168 164.7
[M-H]- 255.102674 163.5
[M+NH4]+ 274.143773 174.1
[M+K]+ 295.073108 161.6
[M+H-H2O]+ 239.107210 151.2
[M+HCOO]- 301.108151 178.6
[M+CH3COO]- 315.123801 192.4
[M+Na-2H]- 277.084616 163.5
[M]+ 256.10940142 158.8
[M]- 256.11049858 158.8
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