CID 112547178

Tert-butyl 2-formyl-7,8-dihydro-4h-pyrazolo[1,5-a][1,4]diazepine-5(6h)-carboxylate

Structural Information

Molecular Formula
C13H19N3O3
SMILES
CC(C)(C)OC(=O)N1CCCN2C(=CC(=N2)C=O)C1
InChI
InChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)15-5-4-6-16-11(8-15)7-10(9-17)14-16/h7,9H,4-6,8H2,1-3H3
InChIKey
QJLVWVNICAJEQF-UHFFFAOYSA-N
Compound name
tert-butyl 2-formyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

265.14264 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.149916 158.6
[M+Na]+ 288.131858 164.9
[M-H]- 264.135364 160.6
[M+NH4]+ 283.176463 173.3
[M+K]+ 304.105798 166.9
[M+H-H2O]+ 248.139900 150.4
[M+HCOO]- 310.140841 173.8
[M+CH3COO]- 324.156491 196.5
[M+Na-2H]- 286.117306 161.6
[M]+ 265.14209142 157.4
[M]- 265.14318858 157.4
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

patents stripe