CID 16205733

4-methyl-5-propionyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-2-carbonitrile

Structural Information

Molecular Formula
C14H17N3O
SMILES
CCC(=O)N1C(CC(NC2=CC=CC=C21)C#N)C
InChI
InChI=1S/C14H17N3O/c1-3-14(18)17-10(2)8-11(9-15)16-12-6-4-5-7-13(12)17/h4-7,10-11,16H,3,8H2,1-2H3
InChIKey
WHYGYAUXFIOQPV-UHFFFAOYSA-N
Compound name
4-methyl-5-propanoyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.13716 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.14444 157.1
[M+Na]+ 266.12638 166.6
[M+NH4]+ 261.17098 160.3
[M+K]+ 282.10032 159.1
[M-H]- 242.12988 150.9
[M+Na-2H]- 264.11183 158.4
[M]+ 243.13661 155.8
[M]- 243.13771 155.8
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.