CID 22394446

5-methanesulfonyl-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C10H9NO4S
SMILES
CS(=O)(=O)C1=CC2=C(C=C1)NC(=C2)C(=O)O
InChI
InChI=1S/C10H9NO4S/c1-16(14,15)7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)
InChIKey
OMDMAZNVKWBUDD-UHFFFAOYSA-N
Compound name
5-methylsulfonyl-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

239.02522 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.032496 148.9
[M+Na]+ 262.014438 159.8
[M-H]- 238.017944 150.8
[M+NH4]+ 257.059043 167.5
[M+K]+ 277.988378 155.6
[M+H-H2O]+ 222.022480 144.3
[M+HCOO]- 284.023421 164.5
[M+CH3COO]- 298.039071 182.2
[M+Na-2H]- 259.999886 152.9
[M]+ 239.02467142 152.7
[M]- 239.02576858 152.7
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