CID 3018829

79392-40-8

Structural Information

Molecular Formula
C10H15NO4S
SMILES
CC1=CC(=C(C=C1)OCCCS(=O)(=O)O)N
InChI
InChI=1S/C10H15NO4S/c1-8-3-4-10(9(11)7-8)15-5-2-6-16(12,13)14/h3-4,7H,2,5-6,11H2,1H3,(H,12,13,14)
InChIKey
XPVVBMXZTSOIQD-UHFFFAOYSA-N
Compound name
3-(2-amino-4-methylphenoxy)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

180
Patents

245.07217 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.079446 151.7
[M+Na]+ 268.061388 159.5
[M-H]- 244.064894 153.7
[M+NH4]+ 263.105993 168.5
[M+K]+ 284.035328 156.1
[M+H-H2O]+ 228.069430 145.7
[M+HCOO]- 290.070371 169.0
[M+CH3COO]- 304.086021 189.2
[M+Na-2H]- 266.046836 154.6
[M]+ 245.07162142 154.9
[M]- 245.07271858 154.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe