CID 9838392

1h-indole-5-sulfonic acid, 2-phenyl-, monosodium salt

Structural Information

Molecular Formula
C14H11NO3S
SMILES
C1=CC=C(C=C1)C2=CC3=C(N2)C=CC(=C3)S(=O)(=O)O
InChI
InChI=1S/C14H11NO3S/c16-19(17,18)12-6-7-13-11(8-12)9-14(15-13)10-4-2-1-3-5-10/h1-9,15H,(H,16,17,18)
InChIKey
IZNVWIXUMIMNSP-UHFFFAOYSA-N
Compound name
2-phenyl-1H-indole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

111
Patents

273.04596 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.053236 159.1
[M+Na]+ 296.035178 170.2
[M-H]- 272.038684 164.2
[M+NH4]+ 291.079783 176.3
[M+K]+ 312.009118 164.1
[M+H-H2O]+ 256.043220 153.3
[M+HCOO]- 318.044161 175.8
[M+CH3COO]- 332.059811 171.6
[M+Na-2H]- 294.020626 164.4
[M]+ 273.04541142 161.8
[M]- 273.04650858 161.8
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