CID 431493

Nsc294182

Structural Information

Molecular Formula

C₁₆H₁₈ClN₅O₃

SMILES

CN1C(=O)CN2C(=NN(C(=O)C2=O)CCN(C)C)C3=C1C=CC(=C3)Cl

InChI

InChI=1S/C16H18ClN5O3/c1-19(2)6-7-22-16(25)15(24)21-9-13(23)20(3)12-5-4-10(17)8-11(12)14(21)18-22/h4-5,8H,6-7,9H2,1-3H3

InChIKey

WCZULBNPGCGIBS-UHFFFAOYSA-N

Compound name

11-chloro-2-[2-(dimethylamino)ethyl]-8-methyl-6H-[1,2,4]triazino[4,3-d][1,4]benzodiazepine-3,4,7-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 363.1098 Da
Monoisotopic Mass: 0.9
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]+	364.117076	181.5
[M+Na]+	386.099018	194.3
[M-H]-	362.102524	185.4
[M+NH4]+	381.143623	192.7
[M+K]+	402.072958	193.9
[M+H-H2O]+	346.107060	170.9
[M+HCOO]-	408.108001	194.5
[M+CH3COO]-	422.123651	222.5
[M+Na-2H]-	384.084466	185.6
[M]+	363.10925142	186.1
[M]-	363.11034858	186.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.