CID 118753099

Chembl3526645

Structural Information

Molecular Formula
C16H11FN4O4
SMILES
CC1=C2C(=NC=NN2C=C1O)OC3=C(C4=C(C=C3)NC(=C4)C(=O)O)F
InChI
InChI=1S/C16H11FN4O4/c1-7-11(22)5-21-14(7)15(18-6-19-21)25-12-3-2-9-8(13(12)17)4-10(20-9)16(23)24/h2-6,20,22H,1H3,(H,23,24)
InChIKey
JSVNPIBNQXYPLK-UHFFFAOYSA-N
Compound name
4-fluoro-5-(6-hydroxy-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxy-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.07645 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.08373 174.8
[M+Na]+ 365.06567 188.0
[M-H]- 341.06917 176.3
[M+NH4]+ 360.11027 186.9
[M+K]+ 381.03961 181.6
[M+H-H2O]+ 325.07371 166.2
[M+HCOO]- 387.07465 191.3
[M+CH3COO]- 401.09030 185.6
[M+Na-2H]- 363.05112 176.6
[M]+ 342.07590 179.1
[M]- 342.07700 179.1
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.