CID 76287720

Mfcd22666021

Structural Information

Molecular Formula
C20H22N4O3S
SMILES
C1=CC=C(C(=C1)NCCN(CC2=CC=CC=N2)CC3=CC=CC=N3)S(=O)(=O)O
InChI
InChI=1S/C20H22N4O3S/c25-28(26,27)20-10-2-1-9-19(20)23-13-14-24(15-17-7-3-5-11-21-17)16-18-8-4-6-12-22-18/h1-12,23H,13-16H2,(H,25,26,27)
InChIKey
AXBINWBONNNKDF-UHFFFAOYSA-N
Compound name
2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

398.14127 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.14855 191.1
[M+Na]+ 421.13049 195.8
[M-H]- 397.13399 197.5
[M+NH4]+ 416.17509 198.2
[M+K]+ 437.10443 190.0
[M+H-H2O]+ 381.13853 180.1
[M+HCOO]- 443.13947 207.4
[M+CH3COO]- 457.15512 221.9
[M+Na-2H]- 419.11594 197.0
[M]+ 398.14072 193.1
[M]- 398.14182 193.1
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