CID 68199

Difetarsone

Structural Information

Molecular Formula
C14H18As2N2O6
SMILES
C1=CC(=CC=C1NCCNC2=CC=C(C=C2)[As](=O)(O)O)[As](=O)(O)O
InChI
InChI=1S/C14H18As2N2O6/c19-15(20,21)11-1-5-13(6-2-11)17-9-10-18-14-7-3-12(4-8-14)16(22,23)24/h1-8,17-18H,9-10H2,(H2,19,20,21)(H2,22,23,24)
InChIKey
YQVALJGIKVYRNI-UHFFFAOYSA-N
Compound name
[4-[2-(4-arsonoanilino)ethylamino]phenyl]arsonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

11
References

347
Patents

459.9597 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.96698 192.3
[M+Na]+ 482.94892 199.5
[M+NH4]+ 477.99352 195.0
[M+K]+ 498.92286 196.6
[M-H]- 458.95242 191.7
[M+Na-2H]- 480.93437 195.6
[M]+ 459.95915 192.6
[M]- 459.96025 192.6
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