CID 485850

Schembl11466028

Structural Information

Molecular Formula

C₁₇H₁₃Cl₂N₅

SMILES

C1=CC(=C(C=C1Cl)Cl)CN2C=CC3=C2C=CC4=C3C(=NC(=N4)N)N

InChI

InChI=1S/C17H13Cl2N5/c18-10-2-1-9(12(19)7-10)8-24-6-5-11-14(24)4-3-13-15(11)16(20)23-17(21)22-13/h1-7H,8H2,(H4,20,21,22,23)

InChIKey

VYMWMBWBOOAMSN-UHFFFAOYSA-N

Compound name

7-[(2,4-dichlorophenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 357.0548 Da
Monoisotopic Mass: 3.8
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]+	358.06208	182.3
[M+Na]+	380.04402	196.0
[M-H]-	356.04752	186.5
[M+NH4]+	375.08862	195.9
[M+K]+	396.01796	186.6
[M+H-H2O]+	340.05206	173.3
[M+HCOO]-	402.05300	194.1
[M+CH3COO]-	416.06865	192.8
[M+Na-2H]-	378.02947	186.1
[M]+	357.05425	186.4
[M]-	357.05535	186.4

Literature stripe

literature stripe

Patent stripe

patents stripe