CID 16205733

92942-84-2

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]+ 244.144436 152.8
[M+Na]+ 266.126378 160.6
[M-H]- 242.129884 153.7
[M+NH4]+ 261.170983 165.8
[M+K]+ 282.100318 159.4
[M+H-H2O]+ 226.134420 139.4
[M+HCOO]- 288.135361 164.9
[M+CH3COO]- 302.151011 204.9
[M+Na-2H]- 264.111826 155.5
[M]+ 243.13661142 143.5
[M]- 243.13770858 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.