CID 453247

133626-57-0

Structural Information

Molecular Formula
C18H19N3O3
SMILES
CC(C)(C)OC(=O)CN1C2=CC=CC=C2NC3=C(C1=O)C=CC=N3
InChI
InChI=1S/C18H19N3O3/c1-18(2,3)24-15(22)11-21-14-9-5-4-8-13(14)20-16-12(17(21)23)7-6-10-19-16/h4-10H,11H2,1-3H3,(H,19,20)
InChIKey
QLAMRXRDAWDMKO-UHFFFAOYSA-N
Compound name
tert-butyl 2-(5-oxo-11H-pyrido[3,2-c][1,5]benzodiazepin-6-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.14264 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.14992 176.8
[M+Na]+ 348.13186 184.1
[M-H]- 324.13536 178.4
[M+NH4]+ 343.17646 187.9
[M+K]+ 364.10580 183.9
[M+H-H2O]+ 308.13990 168.4
[M+HCOO]- 370.14084 189.3
[M+CH3COO]- 384.15649 207.8
[M+Na-2H]- 346.11731 182.5
[M]+ 325.14209 175.4
[M]- 325.14319 175.4
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.