CID 109661

68155-62-4

Structural Information

Molecular Formula
C22H15ClF2N6O7S2
SMILES
CC(=O)NC1=C(C=CC(=C1)NC2=C(C(=NC(=N2)F)F)Cl)N=NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H15ClF2N6O7S2/c1-10(32)26-17-8-12(27-21-19(23)20(24)28-22(25)29-21)4-5-16(17)31-30-13-3-2-11-6-14(39(33,34)35)9-18(15(11)7-13)40(36,37)38/h2-9H,1H3,(H,26,32)(H,27,28,29)(H,33,34,35)(H,36,37,38)
InChIKey
DBUAZGAFPMDFHI-UHFFFAOYSA-N
Compound name
7-[[2-acetamido-4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

612.01 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.01728 223.0
[M+Na]+ 634.99922 231.2
[M+NH4]+ 630.04382 223.6
[M+K]+ 650.97316 225.5
[M-H]- 611.00272 223.4
[M+Na-2H]- 632.98467 228.7
[M]+ 612.00945 224.7
[M]- 612.01055 224.7
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