CID 15333214

2-amino-4-[(2,6-difluoro-4-pyrimidinyl)amino]benzenesulfonic acid

Structural Information

Molecular Formula
C10H8F2N4O3S
SMILES
C1=CC(=C(C=C1NC2=CC(=NC(=N2)F)F)N)S(=O)(=O)O
InChI
InChI=1S/C10H8F2N4O3S/c11-8-4-9(16-10(12)15-8)14-5-1-2-7(6(13)3-5)20(17,18)19/h1-4H,13H2,(H,14,15,16)(H,17,18,19)
InChIKey
XDHQJFNYKQMNNC-UHFFFAOYSA-N
Compound name
2-amino-4-[(2,6-difluoropyrimidin-4-yl)amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

302.0285 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.03578 160.8
[M+Na]+ 325.01772 171.3
[M-H]- 301.02122 161.7
[M+NH4]+ 320.06232 172.3
[M+K]+ 340.99166 165.2
[M+H-H2O]+ 285.02576 151.1
[M+HCOO]- 347.02670 175.7
[M+CH3COO]- 361.04235 201.7
[M+Na-2H]- 323.00317 164.7
[M]+ 302.02795 159.0
[M]- 302.02905 159.0
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