CID 45791425

2-[(2,3-dioxo-2,3-dihydro-1h-indol-6-yl)sulfanyl]acetic acid

Structural Information

Molecular Formula
C10H7NO4S
SMILES
C1=CC2=C(C=C1SCC(=O)O)NC(=O)C2=O
InChI
InChI=1S/C10H7NO4S/c12-8(13)4-16-5-1-2-6-7(3-5)11-10(15)9(6)14/h1-3H,4H2,(H,12,13)(H,11,14,15)
InChIKey
CCIUSUPFIAONFI-UHFFFAOYSA-N
Compound name
2-[(2,3-dioxo-1H-indol-6-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.00958 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.016856 148.1
[M+Na]+ 259.998798 157.6
[M-H]- 236.002304 149.3
[M+NH4]+ 255.043403 166.7
[M+K]+ 275.972738 153.3
[M+H-H2O]+ 220.006840 143.2
[M+HCOO]- 282.007781 162.4
[M+CH3COO]- 296.023431 183.6
[M+Na-2H]- 257.984246 148.9
[M]+ 237.00903142 150.0
[M]- 237.01012858 150.0
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

No patent data available for this compound.