CID 156317288

5-chloro-1-(3-methylsulfonylpropyl)indole-2-carboxylic acid

Structural Information

Molecular Formula
C13H14ClNO4S
SMILES
CS(=O)(=O)CCCN1C2=C(C=C(C=C2)Cl)C=C1C(=O)O
InChI
InChI=1S/C13H14ClNO4S/c1-20(18,19)6-2-5-15-11-4-3-10(14)7-9(11)8-12(15)13(16)17/h3-4,7-8H,2,5-6H2,1H3,(H,16,17)
InChIKey
UMPPWOWKLZZAPK-UHFFFAOYSA-N
Compound name
5-chloro-1-(3-methylsulfonylpropyl)indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

315.0332 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.04048 167.6
[M+Na]+ 338.02242 179.1
[M-H]- 314.02592 170.9
[M+NH4]+ 333.06702 185.1
[M+K]+ 353.99636 173.6
[M+H-H2O]+ 298.03046 163.2
[M+HCOO]- 360.03140 179.2
[M+CH3COO]- 374.04705 198.5
[M+Na-2H]- 336.00787 169.6
[M]+ 315.03265 176.6
[M]- 315.03375 176.6
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