CID 25256198

1141080-15-0

Structural Information

Molecular Formula
C22H16ClFN6O
SMILES
CC1(C2=C(C=CC(=C2)C3=CC(=C(C=C3)F)Cl)N(C1=O)C4=NC=NN4)CC5=CN=CN=C5
InChI
InChI=1S/C22H16ClFN6O/c1-22(8-13-9-25-11-26-10-13)16-6-14(15-2-4-18(24)17(23)7-15)3-5-19(16)30(20(22)31)21-27-12-28-29-21/h2-7,9-12H,8H2,1H3,(H,27,28,29)
InChIKey
OABSWPUPIHULMQ-UHFFFAOYSA-N
Compound name
5-(3-chloro-4-fluorophenyl)-3-methyl-3-(pyrimidin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

7
Patents

434.1058 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.11308 200.0
[M+Na]+ 457.09502 216.6
[M+NH4]+ 452.13962 206.8
[M+K]+ 473.06896 210.1
[M-H]- 433.09852 203.4
[M+Na-2H]- 455.08047 209.5
[M]+ 434.10525 203.7
[M]- 434.10635 203.7
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