CID 173347

75198-87-7

Structural Information

Molecular Formula
C21H15ClFN5O10S3
SMILES
CC1=C(C(=NC(=N1)F)NC2=C3C(=C(C=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=CC=CC=C4S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C21H15ClFN5O10S3/c1-9-17(22)20(26-21(23)24-9)25-12-6-7-13(39(30,31)32)10-8-15(41(36,37)38)18(19(29)16(10)12)28-27-11-4-2-3-5-14(11)40(33,34)35/h2-8,29H,1H3,(H,24,25,26)(H,30,31,32)(H,33,34,35)(H,36,37,38)
InChIKey
QALPOBNFEKUFEO-UHFFFAOYSA-N
Compound name
4-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

646.96533 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.97261 234.5
[M+Na]+ 669.95455 242.1
[M+NH4]+ 664.99915 234.2
[M+K]+ 685.92849 236.6
[M-H]- 645.95805 233.7
[M+Na-2H]- 667.94000 238.9
[M]+ 646.96478 236.4
[M]- 646.96588 236.4
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

No patent data available for this compound.