CID 122714808

2108354-93-2

Structural Information

Molecular Formula
C14H20BrN3O4
SMILES
CCOC(=O)C1=C2CN(CCN2C(=N1)Br)C(=O)OC(C)(C)C
InChI
InChI=1S/C14H20BrN3O4/c1-5-21-11(19)10-9-8-17(13(20)22-14(2,3)4)6-7-18(9)12(15)16-10/h5-8H2,1-4H3
InChIKey
WOIQIOSEMICXNV-UHFFFAOYSA-N
Compound name
7-O-tert-butyl 1-O-ethyl 3-bromo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.06372 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.07100 179.1
[M+Na]+ 396.05294 189.4
[M-H]- 372.05644 182.4
[M+NH4]+ 391.09754 194.5
[M+K]+ 412.02688 179.8
[M+H-H2O]+ 356.06098 178.1
[M+HCOO]- 418.06192 191.5
[M+CH3COO]- 432.07757 210.6
[M+Na-2H]- 394.03839 181.3
[M]+ 373.06317 200.7
[M]- 373.06427 200.7
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.