CID 832238

170287-67-9

Structural Information

Molecular Formula
C16H15NO5S
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)N2CCC3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C16H15NO5S/c1-22-15-7-6-12(10-13(15)16(18)19)23(20,21)17-9-8-11-4-2-3-5-14(11)17/h2-7,10H,8-9H2,1H3,(H,18,19)
InChIKey
QRJHADWFWDUEBC-UHFFFAOYSA-N
Compound name
5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

2
Patents

333.0671 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.07438 174.3
[M+Na]+ 356.05632 182.9
[M-H]- 332.05982 179.9
[M+NH4]+ 351.10092 189.3
[M+K]+ 372.03026 179.1
[M+H-H2O]+ 316.06436 168.0
[M+HCOO]- 378.06530 188.4
[M+CH3COO]- 392.08095 202.7
[M+Na-2H]- 354.04177 176.3
[M]+ 333.06655 178.6
[M]- 333.06765 178.6
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