CID 3044507

Brn 0622054

Structural Information

Molecular Formula
C18H21N3O
SMILES
CCCCN1C=C2C(=C1C)C(=NCC(=O)N2)C3=CC=CC=C3
InChI
InChI=1S/C18H21N3O/c1-3-4-10-21-12-15-17(13(21)2)18(19-11-16(22)20-15)14-8-6-5-7-9-14/h5-9,12H,3-4,10-11H2,1-2H3,(H,20,22)
InChIKey
VCJNFSHPMBWZCO-UHFFFAOYSA-N
Compound name
7-butyl-6-methyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.16846 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.17574 171.5
[M+Na]+ 318.15768 179.2
[M-H]- 294.16118 175.4
[M+NH4]+ 313.20228 184.6
[M+K]+ 334.13162 176.8
[M+H-H2O]+ 278.16572 162.1
[M+HCOO]- 340.16666 188.2
[M+CH3COO]- 354.18231 181.4
[M+Na-2H]- 316.14313 172.9
[M]+ 295.16791 169.1
[M]- 295.16901 169.1
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.