CID 118753101

Chembl3526647

Structural Information

Molecular Formula
C16H13FN4O3
SMILES
CC1=C2C(=NC=NN2C=C1O)OC3=C(C4=C(C=C3)NC(=C4)CO)F
InChI
InChI=1S/C16H13FN4O3/c1-8-12(23)5-21-15(8)16(18-7-19-21)24-13-3-2-11-10(14(13)17)4-9(6-22)20-11/h2-5,7,20,22-23H,6H2,1H3
InChIKey
ISHKPIXBYOQEOV-UHFFFAOYSA-N
Compound name
4-[[4-fluoro-2-(hydroxymethyl)-1H-indol-5-yl]oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.09717 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10445 172.9
[M+Na]+ 351.08639 186.7
[M-H]- 327.08989 174.2
[M+NH4]+ 346.13099 186.0
[M+K]+ 367.06033 179.5
[M+H-H2O]+ 311.09443 164.2
[M+HCOO]- 373.09537 190.1
[M+CH3COO]- 387.11102 184.0
[M+Na-2H]- 349.07184 175.6
[M]+ 328.09662 177.2
[M]- 328.09772 177.2
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

No patent data available for this compound.