CID 5115385

1136-88-5

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₂S

SMILES

C1CCC2=C(C1)C(=NC=N2)SCC(=O)O

InChI

InChI=1S/C10H12N2O2S/c13-9(14)5-15-10-7-3-1-2-4-8(7)11-6-12-10/h6H,1-5H2,(H,13,14)

InChIKey

ZROQZHUXZJENQN-UHFFFAOYSA-N

Compound name

2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 224.06195 Da
Monoisotopic Mass: 1.9
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]+	225.06923	146.0
[M+Na]+	247.05117	153.0
[M-H]-	223.05467	145.9
[M+NH4]+	242.09577	162.3
[M+K]+	263.02511	149.4
[M+H-H2O]+	207.05921	139.1
[M+HCOO]-	269.06015	157.7
[M+CH3COO]-	283.07580	184.2
[M+Na-2H]-	245.03662	149.9
[M]+	224.06140	145.7
[M]-	224.06250	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe