CID 453259

132686-98-7

Structural Information

Molecular Formula
C19H21N3O3
SMILES
CC(C)(C)OC(=O)CN1C2=CC=CC=C2N(C(=O)C3=C1N=CC=C3)C
InChI
InChI=1S/C19H21N3O3/c1-19(2,3)25-16(23)12-22-15-10-6-5-9-14(15)21(4)18(24)13-8-7-11-20-17(13)22/h5-11H,12H2,1-4H3
InChIKey
NLYXSYJBSDBVBO-UHFFFAOYSA-N
Compound name
tert-butyl 2-(6-methyl-5-oxopyrido[3,2-c][1,5]benzodiazepin-11-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

339.1583 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.16558 180.6
[M+Na]+ 362.14752 188.8
[M-H]- 338.15102 183.8
[M+NH4]+ 357.19212 192.1
[M+K]+ 378.12146 189.1
[M+H-H2O]+ 322.15556 172.0
[M+HCOO]- 384.15650 194.2
[M+CH3COO]- 398.17215 213.9
[M+Na-2H]- 360.13297 185.6
[M]+ 339.15775 181.7
[M]- 339.15885 181.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe