CID 16205730

5-(chloroacetyl)-4-methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-2-carbonitrile

Structural Information

Molecular Formula
C13H14ClN3O
SMILES
CC1CC(NC2=CC=CC=C2N1C(=O)CCl)C#N
InChI
InChI=1S/C13H14ClN3O/c1-9-6-10(8-15)16-11-4-2-3-5-12(11)17(9)13(18)7-14/h2-5,9-10,16H,6-7H2,1H3
InChIKey
AUJBIDQBDLGWFG-UHFFFAOYSA-N
Compound name
5-(2-chloroacetyl)-4-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

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References

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Patents

263.08255 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.08983 156.1
[M+Na]+ 286.07177 166.5
[M+NH4]+ 281.11637 159.8
[M+K]+ 302.04571 158.7
[M-H]- 262.07527 150.1
[M+Na-2H]- 284.05722 158.0
[M]+ 263.08200 155.3
[M]- 263.08310 155.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.