CID 52151

73680-83-8

Structural Information

Molecular Formula
C14H21N2O4
SMILES
C[N+](C)(C)CCC(=O)NC1=CC(=C(C=C1)C(=O)OC)O
InChI
InChI=1S/C14H20N2O4/c1-16(2,3)8-7-13(18)15-10-5-6-11(12(17)9-10)14(19)20-4/h5-6,9H,7-8H2,1-4H3,(H-,15,17,18,19)/p+1
InChIKey
YHJYSTGMVPCRDN-UHFFFAOYSA-O
Compound name
[3-(3-hydroxy-4-methoxycarbonylanilino)-3-oxopropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.15015 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.15743 162.2
[M+Na]+ 304.13937 167.7
[M-H]- 280.14287 166.2
[M+NH4]+ 299.18397 177.7
[M+K]+ 320.11331 161.3
[M+H-H2O]+ 264.14741 158.5
[M+HCOO]- 326.14835 184.4
[M+CH3COO]- 340.16400 198.3
[M+Na-2H]- 302.12482 168.2
[M]+ 281.14960 163.7
[M]- 281.15070 163.7
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.