CID 78358206

1231930-42-9

Structural Information

Molecular Formula
C15H13ClF2N4
SMILES
CC1=NC2=C(N1C(C)C)C=C(C=C2F)C3=NC(=NC=C3F)Cl
InChI
InChI=1S/C15H13ClF2N4/c1-7(2)22-8(3)20-14-10(17)4-9(5-12(14)22)13-11(18)6-19-15(16)21-13/h4-7H,1-3H3
InChIKey
BDVDXNYOCBUMNP-UHFFFAOYSA-N
Compound name
6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

131
Patents

322.07968 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.08696 171.1
[M+Na]+ 345.06890 185.6
[M-H]- 321.07240 172.3
[M+NH4]+ 340.11350 184.6
[M+K]+ 361.04284 177.7
[M+H-H2O]+ 305.07694 159.9
[M+HCOO]- 367.07788 183.7
[M+CH3COO]- 381.09353 182.4
[M+Na-2H]- 343.05435 172.2
[M]+ 322.07913 175.2
[M]- 322.08023 175.2
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