CID 9828886

Resorcine blue

Structural Information

Molecular Formula

C₁₂H₃Br₄NO₃

SMILES

C1=C2C(=C(C(=C1Br)O)Br)OC3=C(C(=O)C(=CC3=N2)Br)Br

InChI

InChI=1S/C12H3Br4NO3/c13-3-1-5-11(7(15)9(3)18)20-12-6(17-5)2-4(14)10(19)8(12)16/h1-2,18H

InChIKey

FNZMSZFLTFRNMB-UHFFFAOYSA-N

Compound name

2,4,6,8-tetrabromo-7-hydroxyphenoxazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 524.68463 Da
Monoisotopic Mass: 4.3
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]+	525.69191	148.8
[M+Na]+	547.67385	154.7
[M-H]-	523.67735	153.0
[M+NH4]+	542.71845	157.5
[M+K]+	563.64779	144.0
[M+H-H2O]+	507.68189	167.1
[M+HCOO]-	569.68283	153.1
[M+CH3COO]-	583.69848	156.4
[M+Na-2H]-	545.65930	152.5
[M]+	524.68408	188.6
[M]-	524.68518	188.6

Literature stripe

literature stripe

Patent stripe

patents stripe