CID 390658

Yy9b6v6wk3

Structural Information

Molecular Formula
C12H16N2O3
SMILES
CC(=O)NCCC(=O)C1=C(C=CC(=C1)OC)N
InChI
InChI=1S/C12H16N2O3/c1-8(15)14-6-5-12(16)10-7-9(17-2)3-4-11(10)13/h3-4,7H,5-6,13H2,1-2H3,(H,14,15)
InChIKey
RJQIZOKNUKRKTP-UHFFFAOYSA-N
Compound name
N-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]acetamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

28
References

115
Patents

236.11609 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.12337 153.5
[M+Na]+ 259.10531 159.6
[M-H]- 235.10881 156.8
[M+NH4]+ 254.14991 170.5
[M+K]+ 275.07925 158.1
[M+H-H2O]+ 219.11335 146.6
[M+HCOO]- 281.11429 177.5
[M+CH3COO]- 295.12994 197.6
[M+Na-2H]- 257.09076 155.7
[M]+ 236.11554 154.2
[M]- 236.11664 154.2
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