CID 102360848

Bmes-p-a

Structural Information

Molecular Formula

C₈H₁₂N₂O₄S₂

SMILES

CS(=O)(=O)C1=CC(=C(C=C1N)S(=O)(=O)C)N

InChI

InChI=1S/C8H12N2O4S2/c1-15(11,12)7-3-6(10)8(4-5(7)9)16(2,13)14/h3-4H,9-10H2,1-2H3

InChIKey

PBKAXANOUZYEDU-UHFFFAOYSA-N

Compound name

2,5-bis(methylsulfonyl)benzene-1,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 264.02383 Da
Monoisotopic Mass: 0.1
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]+	265.031106	154.2
[M+Na]+	287.013048	163.1
[M-H]-	263.016554	156.9
[M+NH4]+	282.057653	170.1
[M+K]+	302.986988	157.9
[M+H-H2O]+	247.021090	148.1
[M+HCOO]-	309.022031	166.5
[M+CH3COO]-	323.037681	195.1
[M+Na-2H]-	284.998496	156.7
[M]+	264.02328142	155.5
[M]-	264.02437858	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe