CID 21714126

1009251-19-7

Structural Information

Molecular Formula
C15H19NO4S
SMILES
C1CCC2C(C1)CC(N2S(=O)(=O)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C15H19NO4S/c17-15(18)14-10-11-6-4-5-9-13(11)16(14)21(19,20)12-7-2-1-3-8-12/h1-3,7-8,11,13-14H,4-6,9-10H2,(H,17,18)
InChIKey
PKRCSPQZJXACLK-UHFFFAOYSA-N
Compound name
1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

309.1035 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.11078 169.9
[M+Na]+ 332.09272 175.3
[M-H]- 308.09622 174.0
[M+NH4]+ 327.13732 185.5
[M+K]+ 348.06666 171.6
[M+H-H2O]+ 292.10076 163.9
[M+HCOO]- 354.10170 179.8
[M+CH3COO]- 368.11735 197.4
[M+Na-2H]- 330.07817 170.0
[M]+ 309.10295 167.9
[M]- 309.10405 167.9
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