CID 5388399

Nsc635554

Structural Information

Molecular Formula
C25H21F3N6O5
SMILES
CC1=CC2=C(C=C1C)[N+](=O)C(=C(N2[O-])C)C(=O)C/C(=N\NC(=O)CC#N)/C(=O)NC3=CC=CC=C3C(F)(F)F
InChI
InChI=1S/C25H21F3N6O5/c1-13-10-19-20(11-14(13)2)34(39)23(15(3)33(19)38)21(35)12-18(31-32-22(36)8-9-29)24(37)30-17-7-5-4-6-16(17)25(26,27)28/h4-7,10-11H,8,12H2,1-3H3,(H,30,37)(H,32,36)/b31-18+
InChIKey
MRFLFIXNYCTIQR-FDAWAROLSA-N
Compound name
(2E)-2-[(2-cyanoacetyl)hydrazinylidene]-4-oxo-N-[2-(trifluoromethyl)phenyl]-4-(3,6,7-trimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.1525 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.15978 230.1
[M+Na]+ 565.14172 235.9
[M-H]- 541.14522 229.0
[M+NH4]+ 560.18632 230.6
[M+K]+ 581.11566 226.4
[M+H-H2O]+ 525.14976 214.7
[M+HCOO]- 587.15070 240.0
[M+CH3COO]- 601.16635 254.3
[M+Na-2H]- 563.12717 229.4
[M]+ 542.15195 221.5
[M]- 542.15305 221.5
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.