CID 3044510

Brn 0622124

Structural Information

Molecular Formula
C17H19N3O
SMILES
CCN1C(=O)CN=C(C2=C(N(C=C21)C)C)C3=CC=CC=C3
InChI
InChI=1S/C17H19N3O/c1-4-20-14-11-19(3)12(2)16(14)17(18-10-15(20)21)13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3
InChIKey
BHGLBAQCMWVZQC-UHFFFAOYSA-N
Compound name
1-ethyl-6,7-dimethyl-5-phenyl-3H-pyrrolo[3,4-e][1,4]diazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.1528 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.160076 166.4
[M+Na]+ 304.142018 175.8
[M-H]- 280.145524 172.1
[M+NH4]+ 299.186623 181.0
[M+K]+ 320.115958 174.4
[M+H-H2O]+ 264.150060 157.2
[M+HCOO]- 326.151001 184.8
[M+CH3COO]- 340.166651 177.7
[M+Na-2H]- 302.127466 168.1
[M]+ 281.15225142 165.7
[M]- 281.15334858 165.7
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.