CID 135404884

147060-72-8

Structural Information

Molecular Formula
C21H16Cl2N6O13S4
SMILES
C1=CC(=CC=C1N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)Cl)Cl)O)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C21H16Cl2N6O13S4/c22-19-25-20(23)27-21(26-19)24-14-9-13(44(33,34)35)7-10-8-15(45(36,37)38)17(18(30)16(10)14)29-28-11-1-3-12(4-2-11)43(31,32)6-5-42-46(39,40)41/h1-4,7-9,30H,5-6H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,24,25,26,27)
InChIKey
YXISBIPYFBKYDC-UHFFFAOYSA-N
Compound name
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

757.9035 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.91078 208.9
[M+Na]+ 780.89272 221.9
[M-H]- 756.89622 208.0
[M+NH4]+ 775.93732 213.8
[M+K]+ 796.86666 205.5
[M+H-H2O]+ 740.90076 197.5
[M+HCOO]- 802.90170 216.1
[M+CH3COO]- 816.91735 269.8
[M+Na-2H]- 778.87817 224.3
[M]+ 757.90295 238.3
[M]- 757.90405 238.3
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.