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]+ 369.180876 187.5
[M+Na]+ 391.162818 192.0
[M-H]- 367.166324 190.6
[M+NH4]+ 386.207423 197.8
[M+K]+ 407.136758 192.0
[M+H-H2O]+ 351.170860 178.8
[M+HCOO]- 413.171801 199.8
[M+CH3COO]- 427.187451 212.0
[M+Na-2H]- 389.148266 188.9
[M]+ 368.17305142 183.8
[M]- 368.17414858 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.