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

6
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

literature stripe

Patent stripe

patents stripe