CID 22268924

4,6-dichloro-5-nitro-2-(propylthio)pyrimidine

Structural Information

Molecular Formula

C₇H₇Cl₂N₃O₂S

SMILES

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

InChI

InChI=1S/C7H7Cl2N3O2S/c1-2-3-15-7-10-5(8)4(12(13)14)6(9)11-7/h2-3H2,1H3

InChIKey

DDEDQHVHVPJFAC-UHFFFAOYSA-N

Compound name

4,6-dichloro-5-nitro-2-propylsulfanylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 346
Patents: 266.9636 Da
Monoisotopic Mass: 3.7
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]+	267.97088	150.9
[M+Na]+	289.95282	165.8
[M+NH4]+	284.99742	159.0
[M+K]+	305.92676	159.2
[M-H]-	265.95632	153.1
[M+Na-2H]-	287.93827	156.4
[M]+	266.96305	154.6
[M]-	266.96415	154.6

Literature stripe

literature stripe

Patent stripe

patents stripe