CID 6604928

Gs 39783

Structural Information

Molecular Formula

C₁₅H₂₃N₅O₂S

SMILES

CSC1=NC(=C(C(=N1)NC2CCCC2)[N+](=O)[O-])NC3CCCC3

InChI

InChI=1S/C15H23N5O2S/c1-23-15-18-13(16-10-6-2-3-7-10)12(20(21)22)14(19-15)17-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,16,17,18,19)

InChIKey

GSGVDKOCBKBMGG-UHFFFAOYSA-N

Compound name

4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 53
References: 25
Patents: 337.15726 Da
Monoisotopic Mass: 5.2
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]+	338.16454	174.1
[M+Na]+	360.14648	176.5
[M-H]-	336.14998	180.9
[M+NH4]+	355.19108	187.2
[M+K]+	376.12042	168.6
[M+H-H2O]+	320.15452	169.6
[M+HCOO]-	382.15546	190.9
[M+CH3COO]-	396.17111	205.9
[M+Na-2H]-	358.13193	174.6
[M]+	337.15671	168.4
[M]-	337.15781	168.4

Literature stripe

literature stripe

Patent stripe

patents stripe