CID 46890602

Abt-116

Structural Information

Molecular Formula
C23H27F3N4O
SMILES
CC(C)(C)CCC1=C(C=CC(=C1)C(F)(F)F)CNC(=O)NC2=C3C=NN(C3=CC=C2)C
InChI
InChI=1S/C23H27F3N4O/c1-22(2,3)11-10-15-12-17(23(24,25)26)9-8-16(15)13-27-21(31)29-19-6-5-7-20-18(19)14-28-30(20)4/h5-9,12,14H,10-11,13H2,1-4H3,(H2,27,29,31)
InChIKey
SMJCAASNPAKOIB-UHFFFAOYSA-N
Compound name
1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

20
Patents

432.21368 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.22096 206.9
[M+Na]+ 455.20290 214.6
[M-H]- 431.20640 208.7
[M+NH4]+ 450.24750 216.8
[M+K]+ 471.17684 208.0
[M+H-H2O]+ 415.21094 195.2
[M+HCOO]- 477.21188 222.4
[M+CH3COO]- 491.22753 234.2
[M+Na-2H]- 453.18835 208.9
[M]+ 432.21313 206.7
[M]- 432.21423 206.7
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