CID 381111

Perfragilin b

Structural Information

Molecular Formula

C₁₂H₁₁NO₃S₂

SMILES

CN1C=C2C(=CC1=O)C(=O)C(=C(C2=O)SC)SC

InChI

InChI=1S/C12H11NO3S2/c1-13-5-7-6(4-8(13)14)9(15)11(17-2)12(18-3)10(7)16/h4-5H,1-3H3

InChIKey

YCRBNFTXGDZHPI-UHFFFAOYSA-N

Compound name

2-methyl-6,7-bis(methylsulfanyl)isoquinoline-3,5,8-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 281.01804 Da
Monoisotopic Mass: 0.8
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]+	282.02532	154.5
[M+Na]+	304.00726	166.4
[M-H]-	280.01076	158.4
[M+NH4]+	299.05186	171.9
[M+K]+	319.98120	160.7
[M+H-H2O]+	264.01530	148.8
[M+HCOO]-	326.01624	165.3
[M+CH3COO]-	340.03189	200.0
[M+Na-2H]-	301.99271	155.1
[M]+	281.01749	161.0
[M]-	281.01859	161.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.