CID 66819

3-(ethylamino)-4-methylbenzenesulfonic acid

Structural Information

Molecular Formula
C9H13NO3S
SMILES
CCNC1=C(C=CC(=C1)S(=O)(=O)O)C
InChI
InChI=1S/C9H13NO3S/c1-3-10-9-6-8(14(11,12)13)5-4-7(9)2/h4-6,10H,3H2,1-2H3,(H,11,12,13)
InChIKey
AHAFWLDHQAFWFO-UHFFFAOYSA-N
Compound name
3-(ethylamino)-4-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

215.06161 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.06889 143.6
[M+Na]+ 238.05083 152.2
[M-H]- 214.05433 146.6
[M+NH4]+ 233.09543 162.1
[M+K]+ 254.02477 148.8
[M+H-H2O]+ 198.05887 138.2
[M+HCOO]- 260.05981 161.7
[M+CH3COO]- 274.07546 184.6
[M+Na-2H]- 236.03628 147.9
[M]+ 215.06106 146.1
[M]- 215.06216 146.1
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