CID 108789

Einecs 261-833-5

Structural Information

Molecular Formula
C26H20ClN7O11S3
SMILES
COC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=NC(=NC(=N4)NC5=CC(=CC=C5)S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H20ClN7O11S3/c1-45-16-6-8-19(20(12-16)47(39,40)41)33-34-22-21(48(42,43)44)10-13-9-15(5-7-18(13)23(22)35)29-26-31-24(27)30-25(32-26)28-14-3-2-4-17(11-14)46(36,37)38/h2-12,35H,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H2,28,29,30,31,32)
InChIKey
SYUMGWWSOBXIMP-UHFFFAOYSA-N
Compound name
7-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

64
Patents

737.00714 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.01442 234.3
[M+Na]+ 759.99636 247.3
[M-H]- 735.99986 232.9
[M+NH4]+ 755.04096 239.2
[M+K]+ 775.97030 231.5
[M+H-H2O]+ 720.00440 219.5
[M+HCOO]- 782.00534 240.8
[M+CH3COO]- 796.02099 244.4
[M+Na-2H]- 757.98181 250.7
[M]+ 737.00659 268.2
[M]- 737.00769 268.2
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.