CID 136033724

68966-89-2

Structural Information

Molecular Formula
C19H14ClN7O11S3
SMILES
C1=CC(=C(C=C1S(=O)(=O)O)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)N)Cl)O)O
InChI
InChI=1S/C19H14ClN7O11S3/c20-17-23-18(21)25-19(24-17)22-11-6-9(40(33,34)35)3-7-4-13(41(36,37)38)15(16(29)14(7)11)27-26-10-5-8(39(30,31)32)1-2-12(10)28/h1-6,28-29H,(H,30,31,32)(H,33,34,35)(H,36,37,38)(H3,21,22,23,24,25)
InChIKey
QOWWYLLUSBOHJI-UHFFFAOYSA-N
Compound name
5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

646.9602 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.96748 217.4
[M+Na]+ 669.94942 228.9
[M-H]- 645.95292 214.5
[M+NH4]+ 664.99402 221.5
[M+K]+ 685.92336 215.3
[M+H-H2O]+ 629.95746 203.8
[M+HCOO]- 691.95840 223.5
[M+CH3COO]- 705.97405 227.5
[M+Na-2H]- 667.93487 233.4
[M]+ 646.95965 247.0
[M]- 646.96075 247.0
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

No patent data available for this compound.