CID 5926385

Nsc647605

Structural Information

Molecular Formula
C22H26N3O4
SMILES
C[N+](C)(C)CC(=O)N/N=C(\CC1C2=CC=CC=C2C(=O)O1)/C3=CC=C(C=C3)OC
InChI
InChI=1S/C22H25N3O4/c1-25(2,3)14-21(26)24-23-19(15-9-11-16(28-4)12-10-15)13-20-17-7-5-6-8-18(17)22(27)29-20/h5-12,20H,13-14H2,1-4H3/p+1/b23-19+
InChIKey
UFHWSDAVPJUQDQ-FCDQGJHFSA-O
Compound name
[2-[(2E)-2-[1-(4-methoxyphenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.19232 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.19960 195.1
[M+Na]+ 419.18154 199.1
[M-H]- 395.18504 205.7
[M+NH4]+ 414.22614 207.7
[M+K]+ 435.15548 192.3
[M+H-H2O]+ 379.18958 189.2
[M+HCOO]- 441.19052 218.0
[M+CH3COO]- 455.20617 226.6
[M+Na-2H]- 417.16699 201.2
[M]+ 396.19177 198.1
[M]- 396.19287 198.1
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.