CID 167513

16071-80-0

Structural Information

Molecular Formula
C19H12Cl2N6O11S3
SMILES
C1=CC(=C(C=C1S(=O)(=O)O)N=NC2=C(C=C3C(=C2O)C=CC(=C3S(=O)(=O)O)NC4=NC(=NC(=N4)Cl)Cl)S(=O)(=O)O)O
InChI
InChI=1S/C19H12Cl2N6O11S3/c20-17-23-18(21)25-19(24-17)22-10-3-2-8-9(16(10)41(36,37)38)6-13(40(33,34)35)14(15(8)29)27-26-11-5-7(39(30,31)32)1-4-12(11)28/h1-6,28-29H,(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,22,23,24,25)
InChIKey
IXGZJVONFAFOQD-UHFFFAOYSA-N
Compound name
2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

665.91034 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.91762 189.9
[M+Na]+ 688.89956 196.7
[M+NH4]+ 683.94416 193.7
[M+K]+ 704.87350 197.2
[M-H]- 664.90306 187.5
[M+Na-2H]- 686.88501 213.2
[M]+ 665.90979 191.4
[M]- 665.91089 191.4
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