CID 456162

Chembl3245403

Structural Information

Molecular Formula
C18H21N3O4
SMILES
C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C18H21N3O4/c19-18(20)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)21(22)23/h4-11H,1-3,12-13H2,(H3,19,20)
InChIKey
LDKDXQMFHSGLKV-UHFFFAOYSA-N
Compound name
4-[5-(4-nitrophenoxy)pentoxy]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

343.1532 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.160476 179.4
[M+Na]+ 366.142418 182.1
[M-H]- 342.145924 184.8
[M+NH4]+ 361.187023 190.3
[M+K]+ 382.116358 174.5
[M+H-H2O]+ 326.150460 174.4
[M+HCOO]- 388.151401 204.2
[M+CH3COO]- 402.167051 210.9
[M+Na-2H]- 364.127866 183.9
[M]+ 343.15265142 178.3
[M]- 343.15374858 178.3
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