CID 380999

Nsc666976

Structural Information

Molecular Formula

C₁₆H₁₉N₅O₃

SMILES

CC1=C2C(=NC(=N1)N(CCO)CCO)NC3=CC=CC=C3NC2=O

InChI

InChI=1S/C16H19N5O3/c1-10-13-14(20-16(17-10)21(6-8-22)7-9-23)18-11-4-2-3-5-12(11)19-15(13)24/h2-5,22-23H,6-9H2,1H3,(H,19,24)(H,17,18,20)

InChIKey

NLVYGJXKZILQBI-UHFFFAOYSA-N

Compound name

2-[bis(2-hydroxyethyl)amino]-4-methyl-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 329.1488 Da
Monoisotopic Mass: 0.5
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]+	330.156076	178.1
[M+Na]+	352.138018	184.9
[M-H]-	328.141524	176.4
[M+NH4]+	347.182623	186.3
[M+K]+	368.111958	184.0
[M+H-H2O]+	312.146060	168.1
[M+HCOO]-	374.147001	189.5
[M+CH3COO]-	388.162651	185.4
[M+Na-2H]-	350.123466	183.1
[M]+	329.14825142	174.4
[M]-	329.14934858	174.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.