CID 135465461

Chembl205791

Structural Information

Molecular Formula
C20H21N3O3S
SMILES
CC1=C(C=C(C=C1)SC2=C(C(=C(C3=NN=C(C(=C23)C(=O)OC)N)C)C)O)C
InChI
InChI=1S/C20H21N3O3S/c1-9-6-7-13(8-10(9)2)27-18-14-15(20(25)26-5)19(21)23-22-16(14)11(3)12(4)17(18)24/h6-8,24H,1-5H3,(H2,21,23)
InChIKey
VGALAGMNJWKDKG-UHFFFAOYSA-N
Compound name
methyl 3-amino-5-(3,4-dimethylphenyl)sulfanyl-6-hydroxy-7,8-dimethylcinnoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.13037 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.13765 192.4
[M+Na]+ 406.11959 203.0
[M-H]- 382.12309 196.8
[M+NH4]+ 401.16419 202.9
[M+K]+ 422.09353 196.7
[M+H-H2O]+ 366.12763 183.7
[M+HCOO]- 428.12857 205.0
[M+CH3COO]- 442.14422 224.3
[M+Na-2H]- 404.10504 190.7
[M]+ 383.12982 198.1
[M]- 383.13092 198.1
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.