CID 131349

Pyrophen

Structural Information

Molecular Formula
C16H17NO4
SMILES
CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC
InChI
InChI=1S/C16H17NO4/c1-11(18)17-14(8-12-6-4-3-5-7-12)15-9-13(20-2)10-16(19)21-15/h3-7,9-10,14H,8H2,1-2H3,(H,17,18)/t14-/m0/s1
InChIKey
VFMQMACUYWGDOJ-AWEZNQCLSA-N
Compound name
N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

9
Patents

287.11575 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.12303 165.5
[M+Na]+ 310.10497 172.1
[M-H]- 286.10847 173.1
[M+NH4]+ 305.14957 179.3
[M+K]+ 326.07891 170.9
[M+H-H2O]+ 270.11301 157.2
[M+HCOO]- 332.11395 188.6
[M+CH3COO]- 346.12960 203.2
[M+Na-2H]- 308.09042 169.8
[M]+ 287.11520 169.0
[M]- 287.11630 169.0
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.