CID 121349608

Tak-041

Structural Information

Molecular Formula
C18H15F3N4O3
SMILES
C[C@@H](C1=CC=C(C=C1)OC(F)(F)F)NC(=O)CN2C(=O)C3=CC=CC=C3N=N2
InChI
InChI=1S/C18H15F3N4O3/c1-11(12-6-8-13(9-7-12)28-18(19,20)21)22-16(26)10-25-17(27)14-4-2-3-5-15(14)23-24-25/h2-9,11H,10H2,1H3,(H,22,26)/t11-/m0/s1
InChIKey
JZGLECLGVQRPPI-NSHDSACASA-N
Compound name
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

89
Patents

392.10962 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.116896 189.1
[M+Na]+ 415.098838 197.4
[M-H]- 391.102344 189.0
[M+NH4]+ 410.143443 196.6
[M+K]+ 431.072778 191.8
[M+H-H2O]+ 375.106880 175.9
[M+HCOO]- 437.107821 202.7
[M+CH3COO]- 451.123471 221.8
[M+Na-2H]- 413.084286 193.7
[M]+ 392.10907142 187.9
[M]- 392.11016858 187.9
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