CID 125009

93129-27-2

Structural Information

Molecular Formula

C₁₁H₁₅Cl₂N₇

SMILES

C1=C(N=C2C(=NC(=NC2=N1)N)N)CN(CCCl)CCCl

InChI

InChI=1S/C11H15Cl2N7/c12-1-3-20(4-2-13)6-7-5-16-10-8(17-7)9(14)18-11(15)19-10/h5H,1-4,6H2,(H4,14,15,16,18,19)

InChIKey

PPFFPPFQAFBNEJ-UHFFFAOYSA-N

Compound name

6-[bis(2-chloroethyl)aminomethyl]pteridine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 315.0766 Da
Monoisotopic Mass: 0.2
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]+	316.08388	168.6
[M+Na]+	338.06582	177.8
[M-H]-	314.06932	167.5
[M+NH4]+	333.11042	179.8
[M+K]+	354.03976	171.9
[M+H-H2O]+	298.07386	159.5
[M+HCOO]-	360.07480	179.5
[M+CH3COO]-	374.09045	214.2
[M+Na-2H]-	336.05127	174.5
[M]+	315.07605	171.3
[M]-	315.07715	171.3

Literature stripe

literature stripe

Patent stripe

patents stripe