CID 171161

52450-38-1

Structural Information

Molecular Formula
C13H16N2O4
SMILES
CC(=O)NCCC(=O)C1=C(C=CC(=C1)OC)NC=O
InChI
InChI=1S/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16)
InChIKey
JYWNYMJKURVPFH-UHFFFAOYSA-N
Compound name
N-[3-(2-formamido-5-methoxyphenyl)-3-oxopropyl]acetamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

57
References

332
Patents

264.111 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.11828 158.7
[M+Na]+ 287.10022 164.5
[M-H]- 263.10372 162.3
[M+NH4]+ 282.14482 174.6
[M+K]+ 303.07416 163.1
[M+H-H2O]+ 247.10826 151.4
[M+HCOO]- 309.10920 183.4
[M+CH3COO]- 323.12485 202.5
[M+Na-2H]- 285.08567 161.6
[M]+ 264.11045 161.5
[M]- 264.11155 161.5
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