CID 146049783

2413876-66-9

Structural Information

Molecular Formula
C16H22N2O4
SMILES
CC(C)(C)OC(=O)N1CCNC2=C(C1)C=C(C=C2)C(=O)OC
InChI
InChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-8-7-17-13-6-5-11(14(19)21-4)9-12(13)10-18/h5-6,9,17H,7-8,10H2,1-4H3
InChIKey
QTXYHQWYCIOZHW-UHFFFAOYSA-N
Compound name
4-O-tert-butyl 7-O-methyl 1,2,3,5-tetrahydro-1,4-benzodiazepine-4,7-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.15796 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.16524 168.9
[M+Na]+ 329.14718 176.5
[M+NH4]+ 324.19178 173.2
[M+K]+ 345.12112 174.6
[M-H]- 305.15068 167.1
[M+Na-2H]- 327.13263 170.9
[M]+ 306.15741 169.2
[M]- 306.15851 169.2
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.