CID 446805

4-(5-benzenesulfonylamino-1-methyl-1h-benzoimidazol-2-ylmethyl)-benzamidine

Structural Information

Molecular Formula
C22H21N5O2S
SMILES
CN1C2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)N=C1CC4=CC=C(C=C4)C(=N)N
InChI
InChI=1S/C22H21N5O2S/c1-27-20-12-11-17(26-30(28,29)18-5-3-2-4-6-18)14-19(20)25-21(27)13-15-7-9-16(10-8-15)22(23)24/h2-12,14,26H,13H2,1H3,(H3,23,24)
InChIKey
MEUAVGJWGDPTLF-UHFFFAOYSA-N
Compound name
4-[[5-(benzenesulfonamido)-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

419.1416 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.14888 198.0
[M+Na]+ 442.13082 206.4
[M-H]- 418.13432 206.7
[M+NH4]+ 437.17542 207.5
[M+K]+ 458.10476 198.9
[M+H-H2O]+ 402.13886 188.6
[M+HCOO]- 464.13980 216.0
[M+CH3COO]- 478.15545 207.1
[M+Na-2H]- 440.11627 202.2
[M]+ 419.14105 199.9
[M]- 419.14215 199.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe