CID 170260

Einecs 254-716-5

Structural Information

Molecular Formula
C18H13ClF3N5O3
SMILES
CC(=O)C(C(=O)NC1=CC2=C(C=C1)NC(=O)N2)N=NC3=C(C=C(C=C3)Cl)C(F)(F)F
InChI
InChI=1S/C18H13ClF3N5O3/c1-8(28)15(27-26-12-4-2-9(19)6-11(12)18(20,21)22)16(29)23-10-3-5-13-14(7-10)25-17(30)24-13/h2-7,15H,1H3,(H,23,29)(H2,24,25,30)
InChIKey
AEASHRDYTBPWPD-UHFFFAOYSA-N
Compound name
2-[[4-chloro-2-(trifluoromethyl)phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.0659 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.07318 194.3
[M+Na]+ 462.05512 203.4
[M-H]- 438.05862 196.9
[M+NH4]+ 457.09972 203.8
[M+K]+ 478.02906 196.9
[M+H-H2O]+ 422.06316 183.5
[M+HCOO]- 484.06410 208.8
[M+CH3COO]- 498.07975 232.5
[M+Na-2H]- 460.04057 196.6
[M]+ 439.06535 194.7
[M]- 439.06645 194.7
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.