CID 71757168

1309377-79-4

Structural Information

Molecular Formula

C₆H₆ClN₃O

SMILES

C1COC2=C(N1)N=CN=C2Cl

InChI

InChI=1S/C6H6ClN3O/c7-5-4-6(10-3-9-5)8-1-2-11-4/h3H,1-2H2,(H,8,9,10)

InChIKey

VSRCZDKHYQKDRZ-UHFFFAOYSA-N

Compound name

4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 171.01994 Da
Monoisotopic Mass: 1.2
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]+	172.027216	131.0
[M+Na]+	194.009158	140.4
[M-H]-	170.012664	130.2
[M+NH4]+	189.053763	147.1
[M+K]+	209.983098	137.3
[M+H-H2O]+	154.017200	123.6
[M+HCOO]-	216.018141	142.6
[M+CH3COO]-	230.033791	143.2
[M+Na-2H]-	191.994606	140.9
[M]+	171.01939142	129.6
[M]-	171.02048858	129.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe