CID 5485986

63589-26-4

Structural Information

Molecular Formula
C19H17N3O6
SMILES
COCCCNC(=O)C1=CC(=C2C(=C1[N+](=O)[O-])C(=O)C3=CC=CC=C3C2=O)N
InChI
InChI=1S/C19H17N3O6/c1-28-8-4-7-21-19(25)12-9-13(20)14-15(16(12)22(26)27)18(24)11-6-3-2-5-10(11)17(14)23/h2-3,5-6,9H,4,7-8,20H2,1H3,(H,21,25)
InChIKey
LXOWAMNDRCJQED-UHFFFAOYSA-N
Compound name
4-amino-N-(3-methoxypropyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.11172 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.11900 183.3
[M+Na]+ 406.10094 189.1
[M-H]- 382.10444 188.0
[M+NH4]+ 401.14554 195.1
[M+K]+ 422.07488 181.8
[M+H-H2O]+ 366.10898 179.4
[M+HCOO]- 428.10992 204.6
[M+CH3COO]- 442.12557 221.2
[M+Na-2H]- 404.08639 188.6
[M]+ 383.11117 184.1
[M]- 383.11227 184.1
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

No patent data available for this compound.