CID 130058752

5-(tert-butoxycarbonyl)-5,6,7,8-tetrahydro-4h-pyrazolo[1,5-a][1,4]diazepine-3-carboxylic acid

Structural Information

Molecular Formula
C13H19N3O4
SMILES
CC(C)(C)OC(=O)N1CCCN2C(=C(C=N2)C(=O)O)C1
InChI
InChI=1S/C13H19N3O4/c1-13(2,3)20-12(19)15-5-4-6-16-10(8-15)9(7-14-16)11(17)18/h7H,4-6,8H2,1-3H3,(H,17,18)
InChIKey
AQSCSKNABOUXCB-UHFFFAOYSA-N
Compound name
5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

281.13754 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.144816 161.1
[M+Na]+ 304.126758 166.6
[M-H]- 280.130264 161.9
[M+NH4]+ 299.171363 174.4
[M+K]+ 320.100698 169.2
[M+H-H2O]+ 264.134800 153.2
[M+HCOO]- 326.135741 174.1
[M+CH3COO]- 340.151391 197.1
[M+Na-2H]- 302.112206 162.9
[M]+ 281.13699142 158.9
[M]- 281.13808858 158.9
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