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]+ 296.175736 171.5
[M+Na]+ 318.157678 179.2
[M-H]- 294.161184 175.4
[M+NH4]+ 313.202283 184.6
[M+K]+ 334.131618 176.8
[M+H-H2O]+ 278.165720 162.1
[M+HCOO]- 340.166661 188.2
[M+CH3COO]- 354.182311 181.4
[M+Na-2H]- 316.143126 172.9
[M]+ 295.16791142 169.1
[M]- 295.16900858 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.