CID 44537943

Hydamtiq compound

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₂S

SMILES

CN(C)CC1=CC2=C(S1)NC(=O)C3=C2C(=CC=C3)O

InChI

InChI=1S/C14H14N2O2S/c1-16(2)7-8-6-10-12-9(4-3-5-11(12)17)13(18)15-14(10)19-8/h3-6,17H,7H2,1-2H3,(H,15,18)

InChIKey

NNRFUSBXQVBAEO-UHFFFAOYSA-N

Compound name

2-[(dimethylamino)methyl]-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 13
Patents: 274.0776 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	275.084876	158.1
[M+Na]+	297.066818	169.5
[M-H]-	273.070324	162.3
[M+NH4]+	292.111423	177.4
[M+K]+	313.040758	164.3
[M+H-H2O]+	257.074860	152.4
[M+HCOO]-	319.075801	175.6
[M+CH3COO]-	333.091451	170.9
[M+Na-2H]-	295.052266	162.1
[M]+	274.07705142	163.3
[M]-	274.07814858	163.3

Literature stripe

literature stripe

Patent stripe

patents stripe