CID 11149656

Sodium 2,3,3-trimethyl-3h-indole-5-sulfonate

Structural Information

Molecular Formula
C11H13NO3S
SMILES
CC1=NC2=C(C1(C)C)C=C(C=C2)S(=O)(=O)O
InChI
InChI=1S/C11H13NO3S/c1-7-11(2,3)9-6-8(16(13,14)15)4-5-10(9)12-7/h4-6H,1-3H3,(H,13,14,15)
InChIKey
HUFDYAIAEFHOKI-UHFFFAOYSA-N
Compound name
2,3,3-trimethylindole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

395
Patents

239.06161 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.068886 149.7
[M+Na]+ 262.050828 161.7
[M-H]- 238.054334 153.1
[M+NH4]+ 257.095433 171.6
[M+K]+ 278.024768 158.2
[M+H-H2O]+ 222.058870 145.8
[M+HCOO]- 284.059811 165.8
[M+CH3COO]- 298.075461 186.5
[M+Na-2H]- 260.036276 154.7
[M]+ 239.06106142 155.1
[M]- 239.06215858 155.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe