CID 3042943

Brn 0693451

Structural Information

Molecular Formula
C18H25N3O2
SMILES
CCN(CC)CCC1(C(=O)NC2=CC=CC=C2NC1=O)CC=C
InChI
InChI=1S/C18H25N3O2/c1-4-11-18(12-13-21(5-2)6-3)16(22)19-14-9-7-8-10-15(14)20-17(18)23/h4,7-10H,1,5-6,11-13H2,2-3H3,(H,19,22)(H,20,23)
InChIKey
PWPWHILEHOYGNT-UHFFFAOYSA-N
Compound name
3-[2-(diethylamino)ethyl]-3-prop-2-enyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

315.19467 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.201946 174.2
[M+Na]+ 338.183888 178.9
[M-H]- 314.187394 175.3
[M+NH4]+ 333.228493 187.4
[M+K]+ 354.157828 178.1
[M+H-H2O]+ 298.191930 166.0
[M+HCOO]- 360.192871 189.2
[M+CH3COO]- 374.208521 209.9
[M+Na-2H]- 336.169336 176.6
[M]+ 315.19412142 170.3
[M]- 315.19521858 170.3
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

patents stripe