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 152.8
[M+Na]+ 266.12638 160.6
[M-H]- 242.12988 153.7
[M+NH4]+ 261.17098 165.8
[M+K]+ 282.10032 159.4
[M+H-H2O]+ 226.13442 139.4
[M+HCOO]- 288.13536 164.9
[M+CH3COO]- 302.15101 204.9
[M+Na-2H]- 264.11183 155.5
[M]+ 243.13661 143.5
[M]- 243.13771 143.5
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.