CID 3044505

Brn 0619477

Structural Information

Molecular Formula
C16H17N3O
SMILES
CCN1C=C2C(=C1C)C(=NCC(=O)N2)C3=CC=CC=C3
InChI
InChI=1S/C16H17N3O/c1-3-19-10-13-15(11(19)2)16(17-9-14(20)18-13)12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3,(H,18,20)
InChIKey
ZKBWSUUIPFUHLM-UHFFFAOYSA-N
Compound name
7-ethyl-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

267.13718 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.144456 162.8
[M+Na]+ 290.126398 171.4
[M-H]- 266.129904 167.1
[M+NH4]+ 285.171003 177.0
[M+K]+ 306.100338 169.4
[M+H-H2O]+ 250.134440 153.8
[M+HCOO]- 312.135381 180.2
[M+CH3COO]- 326.151031 173.6
[M+Na-2H]- 288.111846 165.3
[M]+ 267.13663142 159.8
[M]- 267.13772858 159.8
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.