CID 116829

70714-71-5

Structural Information

Molecular Formula
C14H8ClF2N3O4S
SMILES
C1=CC2=C(C=C(C=C2C=C1NC3=C(C(=NC(=N3)F)F)Cl)S(=O)(=O)O)O
InChI
InChI=1S/C14H8ClF2N3O4S/c15-11-12(16)19-14(17)20-13(11)18-7-1-2-9-6(3-7)4-8(5-10(9)21)25(22,23)24/h1-5,21H,(H,18,19,20)(H,22,23,24)
InChIKey
DBGWYJBTDKOODY-UHFFFAOYSA-N
Compound name
7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

386.9892 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.996476 178.2
[M+Na]+ 409.978418 190.6
[M-H]- 385.981924 179.5
[M+NH4]+ 405.023023 188.4
[M+K]+ 425.952358 182.9
[M+H-H2O]+ 369.986460 169.7
[M+HCOO]- 431.987401 185.4
[M+CH3COO]- 446.003051 213.0
[M+Na-2H]- 407.963866 182.5
[M]+ 386.98865142 181.4
[M]- 386.98974858 181.4
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