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

0
References

0
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 154.4
[M+Na]+ 286.07177 164.0
[M-H]- 262.07527 155.1
[M+NH4]+ 281.11637 167.5
[M+K]+ 302.04571 161.5
[M+H-H2O]+ 246.07981 141.0
[M+HCOO]- 308.08075 163.0
[M+CH3COO]- 322.09640 163.4
[M+Na-2H]- 284.05722 157.3
[M]+ 263.08200 146.4
[M]- 263.08310 146.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.