CID 3046103

S-(3-(2-fluorophenyl)-4(3h)-oxoquinazolin-2-ylmethyl)thiouronium bromide

Structural Information

Molecular Formula

C₁₆H₁₃FN₄OS

SMILES

C1=CC=C2C(=C1)C(=O)N(C(=N2)CSC(=N)N)C3=CC=CC=C3F

InChI

InChI=1S/C16H13FN4OS/c17-11-6-2-4-8-13(11)21-14(9-23-16(18)19)20-12-7-3-1-5-10(12)15(21)22/h1-8H,9H2,(H3,18,19)

InChIKey

JVCSMGSUYOIOKO-UHFFFAOYSA-N

Compound name

[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]methyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 328.0794 Da
Monoisotopic Mass: 2.5
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]+	329.086676	172.0
[M+Na]+	351.068618	181.7
[M-H]-	327.072124	175.7
[M+NH4]+	346.113223	184.2
[M+K]+	367.042558	174.1
[M+H-H2O]+	311.076660	162.2
[M+HCOO]-	373.077601	187.6
[M+CH3COO]-	387.093251	182.1
[M+Na-2H]-	349.054066	175.5
[M]+	328.07885142	171.5
[M]-	328.07994858	171.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.