CID 129419

Chembl3216029

Structural Information

Molecular Formula
C18H22N4O2
SMILES
C1=CC(=CC=C1C(=N)N)OCCCCOC2=CC=C(C=C2)C(=N)N
InChI
InChI=1S/C18H22N4O2/c19-17(20)13-3-7-15(8-4-13)23-11-1-2-12-24-16-9-5-14(6-10-16)18(21)22/h3-10H,1-2,11-12H2,(H3,19,20)(H3,21,22)
InChIKey
KXHZWUUTWSKONE-UHFFFAOYSA-N
Compound name
4-[4-(4-carbamimidoylphenoxy)butoxy]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

364
Patents

326.1743 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.18158 177.0
[M+Na]+ 349.16352 180.0
[M-H]- 325.16702 182.2
[M+NH4]+ 344.20812 188.7
[M+K]+ 365.13746 176.0
[M+H-H2O]+ 309.17156 167.6
[M+HCOO]- 371.17250 201.6
[M+CH3COO]- 385.18815 220.2
[M+Na-2H]- 347.14897 178.8
[M]+ 326.17375 173.7
[M]- 326.17485 173.7
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