CID 135804811

Urothion

Structural Information

Molecular Formula

C₁₁H₁₁N₅O₃S₂

SMILES

CSC1=C(SC2=C1N=C3C(=O)NC(=NC3=N2)N)C(CO)O

InChI

InChI=1S/C11H11N5O3S2/c1-20-7-4-10(21-6(7)3(18)2-17)14-8-5(13-4)9(19)16-11(12)15-8/h3,17-18H,2H2,1H3,(H3,12,14,15,16,19)

InChIKey

RPUOVNROVSNPBD-UHFFFAOYSA-N

Compound name

2-amino-7-(1,2-dihydroxyethyl)-6-methylsulfanyl-3H-thieno[3,2-g]pteridin-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 7
References: 28
Patents: 325.03033 Da
Monoisotopic Mass: -0.9
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]+	326.03761	164.3
[M+Na]+	348.01955	176.7
[M-H]-	324.02305	161.7
[M+NH4]+	343.06415	176.3
[M+K]+	363.99349	169.1
[M+H-H2O]+	308.02759	159.5
[M+HCOO]-	370.02853	170.4
[M+CH3COO]-	384.04418	173.9
[M+Na-2H]-	346.00500	166.7
[M]+	325.02978	168.5
[M]-	325.03088	168.5

Literature stripe

literature stripe

Patent stripe

patents stripe