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

83
Patents

239.02522 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.03250 148.9
[M+Na]+ 262.01444 159.8
[M-H]- 238.01794 150.8
[M+NH4]+ 257.05904 167.5
[M+K]+ 277.98838 155.6
[M+H-H2O]+ 222.02248 144.3
[M+HCOO]- 284.02342 164.5
[M+CH3COO]- 298.03907 182.2
[M+Na-2H]- 259.99989 152.9
[M]+ 239.02467 152.7
[M]- 239.02577 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