CID 386818

Nsc679526

Structural Information

Molecular Formula
C17H13NO5S
SMILES
COC(=O)C(=O)C1=CC2=CC=CC=C2N1S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H13NO5S/c1-23-17(20)16(19)15-11-12-7-5-6-10-14(12)18(15)24(21,22)13-8-3-2-4-9-13/h2-11H,1H3
InChIKey
FMXYYPVQVMPNGI-UHFFFAOYSA-N
Compound name
methyl 2-[1-(benzenesulfonyl)indol-2-yl]-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

343.05145 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.05873 177.5
[M+Na]+ 366.04067 187.3
[M-H]- 342.04417 185.0
[M+NH4]+ 361.08527 192.6
[M+K]+ 382.01461 183.6
[M+H-H2O]+ 326.04871 170.6
[M+HCOO]- 388.04965 194.7
[M+CH3COO]- 402.06530 205.6
[M+Na-2H]- 364.02612 180.6
[M]+ 343.05090 184.9
[M]- 343.05200 184.9
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