CID 73051857

Amidine compound 3

Structural Information

Molecular Formula
C21H20N4O3S
SMILES
C1=CC(=CC(=C1)C(=O)NCC2=CC=C(C=C2)C(=N)N)C3=CC=C(C=C3)S(=O)(=O)N
InChI
InChI=1S/C21H20N4O3S/c22-20(23)16-6-4-14(5-7-16)13-25-21(26)18-3-1-2-17(12-18)15-8-10-19(11-9-15)29(24,27)28/h1-12H,13H2,(H3,22,23)(H,25,26)(H2,24,27,28)
InChIKey
TZCOUVBQGJRRJR-UHFFFAOYSA-N
Compound name
N-[(4-carbamimidoylphenyl)methyl]-3-(4-sulfamoylphenyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

408.1256 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.13288 194.1
[M+Na]+ 431.11482 198.5
[M-H]- 407.11832 202.4
[M+NH4]+ 426.15942 202.5
[M+K]+ 447.08876 192.3
[M+H-H2O]+ 391.12286 184.4
[M+HCOO]- 453.12380 212.5
[M+CH3COO]- 467.13945 230.8
[M+Na-2H]- 429.10027 196.2
[M]+ 408.12505 191.2
[M]- 408.12615 191.2
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