CID 3008602

Schembl6748563

Structural Information

Molecular Formula

C₁₄H₁₂N₄O₂S

SMILES

C1=CSC(=C1)C(=O)OCC2=CC3=C(C=C2)N=C(N=C3N)N

InChI

InChI=1S/C14H12N4O2S/c15-12-9-6-8(3-4-10(9)17-14(16)18-12)7-20-13(19)11-2-1-5-21-11/h1-6H,7H2,(H4,15,16,17,18)

InChIKey

XQBHKEMQKFNYMO-UHFFFAOYSA-N

Compound name

(2,4-diaminoquinazolin-6-yl)methyl thiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 300.06808 Da
Monoisotopic Mass: 2.2
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]+	301.07536	164.6
[M+Na]+	323.05730	174.9
[M-H]-	299.06080	170.1
[M+NH4]+	318.10190	179.7
[M+K]+	339.03124	169.4
[M+H-H2O]+	283.06534	156.6
[M+HCOO]-	345.06628	183.8
[M+CH3COO]-	359.08193	176.4
[M+Na-2H]-	321.04275	167.8
[M]+	300.06753	167.6
[M]-	300.06863	167.6

Literature stripe

literature stripe

Patent stripe

patents stripe