CID 190489

Nsc623545

Structural Information

Molecular Formula
C12H7NO3S
SMILES
C1=CC=C2C(=C1)C3=C(N2)C(=O)C=C(S3)C(=O)O
InChI
InChI=1S/C12H7NO3S/c14-8-5-9(12(15)16)17-11-6-3-1-2-4-7(6)13-10(8)11/h1-5,13H,(H,15,16)
InChIKey
LFVBYHSVMFAAIY-UHFFFAOYSA-N
Compound name
4-oxo-5H-thiopyrano[3,2-b]indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.01466 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.02194 148.3
[M+Na]+ 268.00388 160.4
[M-H]- 244.00738 151.4
[M+NH4]+ 263.04848 168.0
[M+K]+ 283.97782 154.8
[M+H-H2O]+ 228.01192 143.4
[M+HCOO]- 290.01286 164.5
[M+CH3COO]- 304.02851 161.5
[M+Na-2H]- 265.98933 153.0
[M]+ 245.01411 152.1
[M]- 245.01521 152.1
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.