CID 103949

51750-32-4

Structural Information

Molecular Formula

C₇H₇Cl₂NO₃S

SMILES

CC1=C(C=C(C(=C1Cl)N)S(=O)(=O)O)Cl

InChI

InChI=1S/C7H7Cl2NO3S/c1-3-4(8)2-5(14(11,12)13)7(10)6(3)9/h2H,10H2,1H3,(H,11,12,13)

InChIKey

BUURMHBKUUZRFW-UHFFFAOYSA-N

Compound name

2-amino-3,5-dichloro-4-methylbenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 254.95236 Da
Monoisotopic Mass: 2.2
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]+	255.95964	145.5
[M+Na]+	277.94158	157.2
[M-H]-	253.94508	148.6
[M+NH4]+	272.98618	163.9
[M+K]+	293.91552	151.3
[M+H-H2O]+	237.94962	143.1
[M+HCOO]-	299.95056	154.1
[M+CH3COO]-	313.96621	189.0
[M+Na-2H]-	275.92703	147.5
[M]+	254.95181	149.8
[M]-	254.95291	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe