CID 135465462

Chembl380740

Structural Information

Molecular Formula
C18H16FN3O3S
SMILES
CC1=C(C2=NN=C(C(=C2C(=C1O)SC3=CC=CC(=C3)F)C(=O)OC)N)C
InChI
InChI=1S/C18H16FN3O3S/c1-8-9(2)15(23)16(26-11-6-4-5-10(19)7-11)12-13(18(24)25-3)17(20)22-21-14(8)12/h4-7,23H,1-3H3,(H2,20,22)
InChIKey
OHHXBRCVAGDPGS-UHFFFAOYSA-N
Compound name
methyl 3-amino-5-(3-fluorophenyl)sulfanyl-6-hydroxy-7,8-dimethylcinnoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.08963 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.09691 186.0
[M+Na]+ 396.07885 196.8
[M-H]- 372.08235 189.1
[M+NH4]+ 391.12345 196.6
[M+K]+ 412.05279 190.3
[M+H-H2O]+ 356.08689 176.5
[M+HCOO]- 418.08783 198.4
[M+CH3COO]- 432.10348 219.6
[M+Na-2H]- 394.06430 185.5
[M]+ 373.08908 189.7
[M]- 373.09018 189.7
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.