CID 117817422

Vorasidenib

Structural Information

Molecular Formula
C14H13ClF6N6
SMILES
C[C@H](C(F)(F)F)NC1=NC(=NC(=N1)C2=NC(=CC=C2)Cl)N[C@H](C)C(F)(F)F
InChI
InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1
InChIKey
QCZAWDGAVJMPTA-RNFRBKRXSA-N
Compound name
6-(6-chloropyridin-2-yl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

19
References

3597
Patents

414.07944 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.08672 186.8
[M+Na]+ 437.06866 195.8
[M-H]- 413.07216 181.2
[M+NH4]+ 432.11326 192.2
[M+K]+ 453.04260 188.4
[M+H-H2O]+ 397.07670 172.0
[M+HCOO]- 459.07764 191.6
[M+CH3COO]- 473.09329 227.3
[M+Na-2H]- 435.05411 189.7
[M]+ 414.07889 180.7
[M]- 414.07999 180.7
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