CID 3062794

98987-12-3

Structural Information

Molecular Formula
C21H24N2O4
SMILES
CCCC1(CC(N(C2=CC=CC=C2N1)C(=O)O)C3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C21H24N2O4/c1-3-13-21(19(24)27-2)14-18(15-9-5-4-6-10-15)23(20(25)26)17-12-8-7-11-16(17)22-21/h4-12,18,22H,3,13-14H2,1-2H3,(H,25,26)
InChIKey
JLIBNONHZDKDIC-UHFFFAOYSA-N
Compound name
2-methoxycarbonyl-4-phenyl-2-propyl-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.1736 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.18088 187.5
[M+Na]+ 391.16282 192.0
[M-H]- 367.16632 190.6
[M+NH4]+ 386.20742 197.8
[M+K]+ 407.13676 192.0
[M+H-H2O]+ 351.17086 178.8
[M+HCOO]- 413.17180 199.8
[M+CH3COO]- 427.18745 212.0
[M+Na-2H]- 389.14827 188.9
[M]+ 368.17305 183.8
[M]- 368.17415 183.8
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.