CID 166065

68957-39-1

Structural Information

Molecular Formula
C24H13ClF2N10O12S3
SMILES
C1=CC(=C(C=C1N2N=C3C=C(C4=C(C3=N2)C(=CC(=C4)NC5=C(C(=NC(=N5)F)F)Cl)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)N=NC6C(=O)NC(=O)NC6=O
InChI
InChI=1S/C24H13ClF2N10O12S3/c25-16-19(26)29-23(27)30-20(16)28-7-3-9-12(50(41,42)43)6-11-17(15(9)14(4-7)52(47,48)49)36-37(35-11)8-1-2-10(13(5-8)51(44,45)46)33-34-18-21(38)31-24(40)32-22(18)39/h1-6,18H,(H,28,29,30)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,31,32,38,39,40)
InChIKey
PEUMYECPZFPSBI-UHFFFAOYSA-N
Compound name
7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-[3-sulfo-4-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]phenyl]benzo[e]benzotriazole-5,9-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

801.9533 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.96058 232.1
[M+Na]+ 824.94252 243.7
[M-H]- 800.94602 225.7
[M+NH4]+ 819.98712 234.8
[M+K]+ 840.91646 227.0
[M+H-H2O]+ 784.95056 217.7
[M+HCOO]- 846.95150 236.4
[M+CH3COO]- 860.96715 240.0
[M+Na-2H]- 822.92797 234.5
[M]+ 801.95275 258.7
[M]- 801.95385 258.7
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

No patent data available for this compound.