CID 135465460

Chembl204885

Structural Information

Molecular Formula
C19H19N3O3S
SMILES
CC1=CC=C(C=C1)SC2=C(C(=C(C3=NN=C(C(=C23)C(=O)OC)N)C)C)O
InChI
InChI=1S/C19H19N3O3S/c1-9-5-7-12(8-6-9)26-17-13-14(19(24)25-4)18(20)22-21-15(13)10(2)11(3)16(17)23/h5-8,23H,1-4H3,(H2,20,22)
InChIKey
RDHWQHVCEKPAIR-UHFFFAOYSA-N
Compound name
methyl 3-amino-6-hydroxy-7,8-dimethyl-5-(4-methylphenyl)sulfanylcinnoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.11472 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.12200 187.7
[M+Na]+ 392.10394 197.9
[M-H]- 368.10744 192.0
[M+NH4]+ 387.14854 198.5
[M+K]+ 408.07788 191.8
[M+H-H2O]+ 352.11198 179.0
[M+HCOO]- 414.11292 200.8
[M+CH3COO]- 428.12857 220.0
[M+Na-2H]- 390.08939 187.2
[M]+ 369.11417 192.7
[M]- 369.11527 192.7
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

No patent data available for this compound.