CID 135465337

Chembl380411

Structural Information

Molecular Formula
C18H17N3O3S
SMILES
CC1=C(C2=NN=C(C(=C2C(=C1O)SC3=CC=CC=C3)C(=O)OC)N)C
InChI
InChI=1S/C18H17N3O3S/c1-9-10(2)15(22)16(25-11-7-5-4-6-8-11)12-13(18(23)24-3)17(19)21-20-14(9)12/h4-8,22H,1-3H3,(H2,19,21)
InChIKey
OQFAZSPABFMRDG-UHFFFAOYSA-N
Compound name
methyl 3-amino-6-hydroxy-7,8-dimethyl-5-phenylsulfanylcinnoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.09906 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.10634 182.8
[M+Na]+ 378.08828 192.8
[M-H]- 354.09178 187.0
[M+NH4]+ 373.13288 194.0
[M+K]+ 394.06222 186.7
[M+H-H2O]+ 338.09632 174.2
[M+HCOO]- 400.09726 196.4
[M+CH3COO]- 414.11291 215.7
[M+Na-2H]- 376.07373 183.6
[M]+ 355.09851 187.1
[M]- 355.09961 187.1
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.