CID 172488

Einecs 274-423-6

Structural Information

Molecular Formula
C23H21ClN8O11S3
SMILES
CC(C)OC1=NC(=NC(=N1)NC2=CC(=C(C=C2)N=NC3=CC4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)N)Cl
InChI
InChI=1S/C23H21ClN8O11S3/c1-10(2)43-23-29-20(24)28-22(30-23)26-12-3-4-15(16(7-12)27-21(25)33)31-32-17-9-14-11(6-19(17)46(40,41)42)5-13(44(34,35)36)8-18(14)45(37,38)39/h3-10H,1-2H3,(H3,25,27,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,26,28,29,30)
InChIKey
PXSBRQKKQGTZGM-UHFFFAOYSA-N
Compound name
7-[[2-(carbamoylamino)-4-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.01807 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.02535 228.0
[M+Na]+ 739.00729 238.8
[M-H]- 715.01079 226.6
[M+NH4]+ 734.05189 232.4
[M+K]+ 754.98123 224.7
[M+H-H2O]+ 699.01533 213.4
[M+HCOO]- 761.01627 234.2
[M+CH3COO]- 775.03192 237.9
[M+Na-2H]- 736.99274 247.5
[M]+ 716.01752 262.9
[M]- 716.01862 262.9
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.