CID 74223469

1610964-64-1

Structural Information

Molecular Formula
C19H13F5N6
SMILES
CC1=NC2=C(N1C3=NC(=C(C(=N3)NC4=CC=C(C=C4)C(F)(F)F)F)N)C=C(C=C2)F
InChI
InChI=1S/C19H13F5N6/c1-9-26-13-7-4-11(20)8-14(13)30(9)18-28-16(25)15(21)17(29-18)27-12-5-2-10(3-6-12)19(22,23)24/h2-8H,1H3,(H3,25,27,28,29)
InChIKey
TWLWOOPCEXYVBE-UHFFFAOYSA-N
Compound name
5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

9
References

87
Patents

420.11218 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.11946 198.3
[M+Na]+ 443.10140 211.6
[M-H]- 419.10490 199.3
[M+NH4]+ 438.14600 205.7
[M+K]+ 459.07534 201.6
[M+H-H2O]+ 403.10944 183.1
[M+HCOO]- 465.11038 212.9
[M+CH3COO]- 479.12603 206.5
[M+Na-2H]- 441.08685 200.0
[M]+ 420.11163 194.5
[M]- 420.11273 194.5
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