CID 6334806

Nsc642060

Structural Information

Molecular Formula
C21H26N5O3
SMILES
CC(=O)C1=CC=C(C=C1)NC(=O)/C(=N/NC(=O)C[N+](C)(C)C)/CC2=CC=CC=N2
InChI
InChI=1S/C21H25N5O3/c1-15(27)16-8-10-17(11-9-16)23-21(29)19(13-18-7-5-6-12-22-18)24-25-20(28)14-26(2,3)4/h5-12H,13-14H2,1-4H3,(H-,23,25,27,28,29)/p+1
InChIKey
BQHOCYHBVRHGRF-UHFFFAOYSA-O
Compound name
[2-[(2E)-2-[1-(4-acetylanilino)-1-oxo-3-pyridin-2-ylpropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.20355 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.21083 193.1
[M+Na]+ 419.19277 194.7
[M-H]- 395.19627 200.5
[M+NH4]+ 414.23737 202.0
[M+K]+ 435.16671 187.3
[M+H-H2O]+ 379.20081 185.3
[M+HCOO]- 441.20175 216.1
[M+CH3COO]- 455.21740 228.6
[M+Na-2H]- 417.17822 199.0
[M]+ 396.20300 192.6
[M]- 396.20410 192.6
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.