CID 58780386

308242-23-1

Structural Information

Molecular Formula
C18H16BrN3O3
SMILES
COC(=O)CC[C@H]1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3
InChI
InChI=1S/C18H16BrN3O3/c1-25-16(23)8-7-15-18(24)22-13-6-5-11(19)10-12(13)17(21-15)14-4-2-3-9-20-14/h2-6,9-10,15H,7-8H2,1H3,(H,22,24)/t15-/m0/s1
InChIKey
PITXBYGUVDYTBQ-HNNXBMFYSA-N
Compound name
methyl 3-[(3S)-7-bromo-2-oxo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

401.0375 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.04478 179.8
[M+Na]+ 424.02672 189.5
[M-H]- 400.03022 185.9
[M+NH4]+ 419.07132 190.7
[M+K]+ 440.00066 181.8
[M+H-H2O]+ 384.03476 176.8
[M+HCOO]- 446.03570 193.4
[M+CH3COO]- 460.05135 190.4
[M+Na-2H]- 422.01217 184.4
[M]+ 401.03695 195.7
[M]- 401.03805 195.7
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