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

0
Patents

265.14264 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.14992 158.6
[M+Na]+ 288.13186 164.9
[M-H]- 264.13536 160.6
[M+NH4]+ 283.17646 173.3
[M+K]+ 304.10580 166.9
[M+H-H2O]+ 248.13990 150.4
[M+HCOO]- 310.14084 173.8
[M+CH3COO]- 324.15649 196.5
[M+Na-2H]- 286.11731 161.6
[M]+ 265.14209 157.4
[M]- 265.14319 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

No patent data available for this compound.