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
1
Annotation Hits

0
References

7
Patents

386.9892 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.99648 178.2
[M+Na]+ 409.97842 190.6
[M-H]- 385.98192 179.5
[M+NH4]+ 405.02302 188.4
[M+K]+ 425.95236 182.9
[M+H-H2O]+ 369.98646 169.7
[M+HCOO]- 431.98740 185.4
[M+CH3COO]- 446.00305 213.0
[M+Na-2H]- 407.96387 182.5
[M]+ 386.98865 181.4
[M]- 386.98975 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