CID 118753345

Chembl3527570

Structural Information

Molecular Formula
C18H15FN4O4
SMILES
CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NN4C3=C(C(=C4)OCC(=O)O)C
InChI
InChI=1S/C18H15FN4O4/c1-9-5-11-12(22-9)3-4-13(16(11)19)27-18-17-10(2)14(26-7-15(24)25)6-23(17)21-8-20-18/h3-6,8,22H,7H2,1-2H3,(H,24,25)
InChIKey
IMSSWPIYKUYCCX-UHFFFAOYSA-N
Compound name
2-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.10773 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.11501 183.7
[M+Na]+ 393.09695 196.4
[M-H]- 369.10045 186.1
[M+NH4]+ 388.14155 195.3
[M+K]+ 409.07089 190.3
[M+H-H2O]+ 353.10499 174.3
[M+HCOO]- 415.10593 200.9
[M+CH3COO]- 429.12158 194.2
[M+Na-2H]- 391.08240 184.8
[M]+ 370.10718 190.3
[M]- 370.10828 190.3
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

No patent data available for this compound.