CID 3078546

121635-58-3

Structural Information

Molecular Formula
C21H33N3O3
SMILES
CCCN(CCC)CC(=O)N1C(CC(NC2=CC=CC=C21)C(=O)OCC)C
InChI
InChI=1S/C21H33N3O3/c1-5-12-23(13-6-2)15-20(25)24-16(4)14-18(21(26)27-7-3)22-17-10-8-9-11-19(17)24/h8-11,16,18,22H,5-7,12-15H2,1-4H3
InChIKey
SSFDRNFMNOYJQN-UHFFFAOYSA-N
Compound name
ethyl 5-[2-(dipropylamino)acetyl]-4-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.2522 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.25948 189.9
[M+Na]+ 398.24142 192.0
[M-H]- 374.24492 191.8
[M+NH4]+ 393.28602 199.5
[M+K]+ 414.21536 194.1
[M+H-H2O]+ 358.24946 180.8
[M+HCOO]- 420.25040 203.7
[M+CH3COO]- 434.26605 224.2
[M+Na-2H]- 396.22687 188.3
[M]+ 375.25165 189.3
[M]- 375.25275 189.3
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

No patent data available for this compound.