CID 5912776

Nsc625895

Structural Information

Molecular Formula
C20H17F3N6O3
SMILES
CC1=CC=CC=C1C(C#N)/C(=N/NC(=O)C(=O)NN)/C(=O)NC2=CC=CC(=C2)C(F)(F)F
InChI
InChI=1S/C20H17F3N6O3/c1-11-5-2-3-8-14(11)15(10-24)16(28-29-19(32)18(31)27-25)17(30)26-13-7-4-6-12(9-13)20(21,22)23/h2-9,15H,25H2,1H3,(H,26,30)(H,27,31)(H,29,32)/b28-16-
InChIKey
JWSMOVJRBZKVIQ-NTFVMDSBSA-N
Compound name
(2Z)-3-cyano-2-[(2-hydrazinyl-2-oxoacetyl)hydrazinylidene]-3-(2-methylphenyl)-N-[3-(trifluoromethyl)phenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.1314 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.13868 210.6
[M+Na]+ 469.12062 214.0
[M-H]- 445.12412 211.6
[M+NH4]+ 464.16522 216.0
[M+K]+ 485.09456 211.7
[M+H-H2O]+ 429.12866 192.1
[M+HCOO]- 491.12960 226.2
[M+CH3COO]- 505.14525 249.0
[M+Na-2H]- 467.10607 207.6
[M]+ 446.13085 198.4
[M]- 446.13195 198.4
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.