CID 153877

Einecs 299-116-4

Structural Information

Molecular Formula
C20H24Br2N4O2
SMILES
C1=CC(=C(C=C1C(=N)N)Br)OCCCCCCOC2=C(C=C(C=C2)C(=N)N)Br
InChI
InChI=1S/C20H24Br2N4O2/c21-15-11-13(19(23)24)5-7-17(15)27-9-3-1-2-4-10-28-18-8-6-14(20(25)26)12-16(18)22/h5-8,11-12H,1-4,9-10H2,(H3,23,24)(H3,25,26)
InChIKey
ZSMKZRXHCAOERY-UHFFFAOYSA-N
Compound name
3-bromo-4-[6-(2-bromo-4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

763
Patents

510.0266 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.03388 195.0
[M+Na]+ 533.01582 199.3
[M-H]- 509.01932 201.2
[M+NH4]+ 528.06042 204.5
[M+K]+ 548.98976 181.1
[M+H-H2O]+ 493.02386 196.2
[M+HCOO]- 555.02480 209.3
[M+CH3COO]- 569.04045 242.9
[M+Na-2H]- 531.00127 194.4
[M]+ 510.02605 225.6
[M]- 510.02715 225.6
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