CID 136236969

1548397-10-9

Structural Information

Molecular Formula

C₇H₈ClN₃O₃S

SMILES

CCCSC1=NC(=C(C(=O)N1)[N+](=O)[O-])Cl

InChI

InChI=1S/C7H8ClN3O3S/c1-2-3-15-7-9-5(8)4(11(13)14)6(12)10-7/h2-3H2,1H3,(H,9,10,12)

InChIKey

GXBABSVBIPUOLI-UHFFFAOYSA-N

Compound name

4-chloro-5-nitro-2-propylsulfanyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 248.9975 Da
Monoisotopic Mass: 2.0
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]+	250.00478	145.7
[M+Na]+	271.98672	155.0
[M-H]-	247.99022	146.1
[M+NH4]+	267.03132	160.5
[M+K]+	287.96066	145.9
[M+H-H2O]+	231.99476	144.5
[M+HCOO]-	293.99570	158.3
[M+CH3COO]-	308.01135	181.4
[M+Na-2H]-	269.97217	150.2
[M]+	248.99695	147.7
[M]-	248.99805	147.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe