CID 121863

Glycine, n-2-hydroxy-3-(2-methyl-1-oxo-2-propenyl)oxypropyl-n-(4-methylphenyl)-, monosodium salt

Structural Information

Molecular Formula
C16H21NO5
SMILES
CC1=CC=C(C=C1)N(CC(COC(=O)C(=C)C)O)CC(=O)O
InChI
InChI=1S/C16H21NO5/c1-11(2)16(21)22-10-14(18)8-17(9-15(19)20)13-6-4-12(3)5-7-13/h4-7,14,18H,1,8-10H2,2-3H3,(H,19,20)
InChIKey
WAEYWEAANZCBNC-UHFFFAOYSA-N
Compound name
2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

25
References

47
Patents

307.14197 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.14925 172.0
[M+Na]+ 330.13119 175.3
[M-H]- 306.13469 173.5
[M+NH4]+ 325.17579 185.2
[M+K]+ 346.10513 174.6
[M+H-H2O]+ 290.13923 164.9
[M+HCOO]- 352.14017 190.4
[M+CH3COO]- 366.15582 207.6
[M+Na-2H]- 328.11664 169.7
[M]+ 307.14142 174.1
[M]- 307.14252 174.1
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