CID 116604

Benzenesulfonic acid, 4-(ethylamino)-3-methyl-

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
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 145.9
[M+Na]+ 238.05083 156.4
[M+NH4]+ 233.09543 153.0
[M+K]+ 254.02477 149.9
[M-H]- 214.05433 146.6
[M+Na-2H]- 236.03628 150.6
[M]+ 215.06106 147.9
[M]- 215.06216 147.9
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