CID 172626

Einecs 274-894-8

Structural Information

Molecular Formula
C21H15ClN6O7S
SMILES
COC1=NC(=NC(=N1)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=CC=C4C(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C21H15ClN6O7S/c1-35-21-25-19(22)24-20(26-21)23-11-6-7-12-10(8-11)9-15(36(32,33)34)16(17(12)29)28-27-14-5-3-2-4-13(14)18(30)31/h2-9,29H,1H3,(H,30,31)(H,32,33,34)(H,23,24,25,26)
InChIKey
UBGLORXWTOAEBC-UHFFFAOYSA-N
Compound name
2-[[6-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

530.04114 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.04842 214.4
[M+Na]+ 553.03036 222.6
[M-H]- 529.03386 221.1
[M+NH4]+ 548.07496 216.2
[M+K]+ 569.00430 217.8
[M+H-H2O]+ 513.03840 204.3
[M+HCOO]- 575.03934 224.5
[M+CH3COO]- 589.05499 247.7
[M+Na-2H]- 551.01581 221.5
[M]+ 530.04059 222.5
[M]- 530.04169 222.5
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.