CID 109160

N-(2,3-dihydro-2-oxo-1h-benzimidazol-5-yl)-3-oxo-2-[[2-(trifluoromethyl)phenyl]azo]butyramide

Structural Information

Molecular Formula
C18H14F3N5O3
SMILES
CC(=O)C(C(=O)NC1=CC2=C(C=C1)NC(=O)N2)N=NC3=CC=CC=C3C(F)(F)F
InChI
InChI=1S/C18H14F3N5O3/c1-9(27)15(26-25-12-5-3-2-4-11(12)18(19,20)21)16(28)22-10-6-7-13-14(8-10)24-17(29)23-13/h2-8,15H,1H3,(H,22,28)(H2,23,24,29)
InChIKey
VBNVBMNKUIJLPP-UHFFFAOYSA-N
Compound name
3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[2-(trifluoromethyl)phenyl]diazenyl]butanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

97
Patents

405.1049 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.11218 187.4
[M+Na]+ 428.09412 194.8
[M-H]- 404.09762 189.6
[M+NH4]+ 423.13872 196.9
[M+K]+ 444.06806 189.7
[M+H-H2O]+ 388.10216 175.7
[M+HCOO]- 450.10310 206.3
[M+CH3COO]- 464.11875 227.8
[M+Na-2H]- 426.07957 190.8
[M]+ 405.10435 184.8
[M]- 405.10545 184.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe