CID 136338231

1-[(difluoromethyl)sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-7-fluoro-1h-indol-2-ol

Structural Information

Molecular Formula
C14H11F3N4O5S
SMILES
COC1=NC(=NC(=N1)C2=C(N(C3=C2C=CC=C3F)S(=O)(=O)C(F)F)O)OC
InChI
InChI=1S/C14H11F3N4O5S/c1-25-13-18-10(19-14(20-13)26-2)8-6-4-3-5-7(15)9(6)21(11(8)22)27(23,24)12(16)17/h3-5,12,22H,1-2H3
InChIKey
HHKJGYRGHDZKKW-UHFFFAOYSA-N
Compound name
1-(difluoromethylsulfonyl)-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-7-fluoroindol-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

404.04022 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.04750 185.5
[M+Na]+ 427.02944 198.9
[M-H]- 403.03294 185.2
[M+NH4]+ 422.07404 194.2
[M+K]+ 443.00338 193.5
[M+H-H2O]+ 387.03748 175.2
[M+HCOO]- 449.03842 195.4
[M+CH3COO]- 463.05407 217.2
[M+Na-2H]- 425.01489 186.2
[M]+ 404.03967 191.8
[M]- 404.04077 191.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe