CID 11974440

Abt-341

Structural Information

Molecular Formula
C19H17F6N5O
SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C3=CC[C@@H]([C@H](C3)N)C4=CC(=C(C=C4F)F)F
InChI
InChI=1S/C19H17F6N5O/c20-12-7-14(22)13(21)6-11(12)10-2-1-9(5-15(10)26)17(31)29-3-4-30-16(8-29)27-28-18(30)19(23,24)25/h1,6-7,10,15H,2-5,8,26H2/t10-,15+/m1/s1
InChIKey
NVVSPGQEXMJZIR-BMIGLBTASA-N
Compound name
[(4R,5S)-5-amino-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

200
Patents

445.13373 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.14101 193.0
[M+Na]+ 468.12295 197.4
[M+NH4]+ 463.16755 193.6
[M+K]+ 484.09689 195.3
[M-H]- 444.12645 188.0
[M+Na-2H]- 466.10840 192.7
[M]+ 445.13318 191.5
[M]- 445.13428 191.5
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