CID 6452989

54345-83-4

Structural Information

Molecular Formula

C₁₄H₁₀N₂O₈S₂

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)N(NS(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C14H10N2O8S2/c17-13-8-4-1-2-5-9(8)14(18)12-10(13)6-3-7-11(12)16(26(22,23)24)15-25(19,20)21/h1-7,15H,(H,19,20,21)(H,22,23,24)

InChIKey

YYBAPASHOARMHD-UHFFFAOYSA-N

Compound name

(9,10-dioxoanthracen-1-yl)-(sulfoamino)sulfamic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 397.98785 Da
Monoisotopic Mass: 0.3
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]+	398.995126	178.4
[M+Na]+	420.977068	185.0
[M-H]-	396.980574	181.0
[M+NH4]+	416.021673	189.5
[M+K]+	436.951008	181.5
[M+H-H2O]+	380.985110	172.5
[M+HCOO]-	442.986051	187.2
[M+CH3COO]-	457.001701	218.0
[M+Na-2H]-	418.962516	188.6
[M]+	397.98730142	183.3
[M]-	397.98839858	183.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe