CID 89991327

1010686-76-6

Structural Information

Molecular Formula
C22H18N8O4S
SMILES
C1=CC=C(C=C1)NC2=NC(=NC(=N2)NC3=CC4=C(C=C3)NC(=O)N4)NC5=CC=C(C=C5)S(=O)(=O)O
InChI
InChI=1S/C22H18N8O4S/c31-22-26-17-11-8-15(12-18(17)27-22)25-21-29-19(23-13-4-2-1-3-5-13)28-20(30-21)24-14-6-9-16(10-7-14)35(32,33)34/h1-12H,(H2,26,27,31)(H,32,33,34)(H3,23,24,25,28,29,30)
InChIKey
SNBLEXHGKRGCBO-UHFFFAOYSA-N
Compound name
4-[[4-anilino-6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

490.1172 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.12448 205.3
[M+Na]+ 513.10642 218.7
[M+NH4]+ 508.15102 208.2
[M+K]+ 529.08036 214.1
[M-H]- 489.10992 210.1
[M+Na-2H]- 511.09187 215.3
[M]+ 490.11665 208.7
[M]- 490.11775 208.7
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

patents stripe