CID 6453338

56405-41-5

Structural Information

Molecular Formula

C₁₀H₁₃NO₄S

SMILES

CN(CCS(=O)(=O)O)C1=CC=C(C=C1)C=O

InChI

InChI=1S/C10H13NO4S/c1-11(6-7-16(13,14)15)10-4-2-9(8-12)3-5-10/h2-5,8H,6-7H2,1H3,(H,13,14,15)

InChIKey

FATLKJDVYPSJAV-UHFFFAOYSA-N

Compound name

2-(4-formyl-N-methylanilino)ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 243.05653 Da
Monoisotopic Mass: 0.4
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]+	244.06381	150.5
[M+Na]+	266.04575	157.9
[M-H]-	242.04925	154.3
[M+NH4]+	261.09035	167.9
[M+K]+	282.01969	155.7
[M+H-H2O]+	226.05379	144.2
[M+HCOO]-	288.05473	169.1
[M+CH3COO]-	302.07038	191.0
[M+Na-2H]-	264.03120	154.5
[M]+	243.05598	154.9
[M]-	243.05708	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe