CID 5274547

2-[4-(5-methyl-2-oxo-4a,9b-dihydropyrido[3,2-b]indol-1-yl)phenyl]thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C22H17N3O3S
SMILES
CN1C2C=CC(=O)N(C2C3=CC=CC=C31)C4=CC=C(C=C4)C5=NC(=CS5)C(=O)O
InChI
InChI=1S/C22H17N3O3S/c1-24-17-5-3-2-4-15(17)20-18(24)10-11-19(26)25(20)14-8-6-13(7-9-14)21-23-16(12-29-21)22(27)28/h2-12,18,20H,1H3,(H,27,28)
InChIKey
IDKHRZMMGKURFL-UHFFFAOYSA-N
Compound name
2-[4-(5-methyl-2-oxo-4a,9b-dihydropyrido[3,2-b]indol-1-yl)phenyl]-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.09906 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.10634 195.5
[M+Na]+ 426.08828 205.5
[M-H]- 402.09178 203.3
[M+NH4]+ 421.13288 208.0
[M+K]+ 442.06222 198.9
[M+H-H2O]+ 386.09632 187.8
[M+HCOO]- 448.09726 206.7
[M+CH3COO]- 462.11291 205.0
[M+Na-2H]- 424.07373 192.0
[M]+ 403.09851 198.5
[M]- 403.09961 198.5
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.