CID 23728926

Resomelagon

Structural Information

Molecular Formula

C₁₄H₁₄N₆O₂

SMILES

C1=CC=C(C(=C1)N2C=CC=C2/C=C/C=N/N=C(N)N)[N+](=O)[O-]

InChI

InChI=1S/C14H14N6O2/c15-14(16)18-17-9-3-5-11-6-4-10-19(11)12-7-1-2-8-13(12)20(21)22/h1-10H,(H4,15,16,18)/b5-3+,17-9+

InChIKey

ZSDGHWLLLGYAJV-AHEHSYJASA-N

Compound name

2-[(E)-[(E)-3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]amino]guanidine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 365
Patents: 298.11783 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	299.125106	164.3
[M+Na]+	321.107048	168.7
[M-H]-	297.110554	171.6
[M+NH4]+	316.151653	178.2
[M+K]+	337.080988	161.1
[M+H-H2O]+	281.115090	158.9
[M+HCOO]-	343.116031	194.4
[M+CH3COO]-	357.131681	207.7
[M+Na-2H]-	319.092496	170.1
[M]+	298.11728142	159.8
[M]-	298.11837858	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe