CID 137965650

2230803-48-0

Structural Information

Molecular Formula
C11H17N3O4S
SMILES
CC(C)(C)OC(=O)N1CCN2C(=C(C=N2)S(=O)O)C1
InChI
InChI=1S/C11H17N3O4S/c1-11(2,3)18-10(15)13-4-5-14-8(7-13)9(6-12-14)19(16)17/h6H,4-5,7H2,1-3H3,(H,16,17)
InChIKey
IBKFBCJKQCJECG-UHFFFAOYSA-N
Compound name
5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.09396 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.10124 165.3
[M+Na]+ 310.08318 172.8
[M-H]- 286.08668 164.6
[M+NH4]+ 305.12778 179.9
[M+K]+ 326.05712 171.0
[M+H-H2O]+ 270.09122 159.2
[M+HCOO]- 332.09216 174.1
[M+CH3COO]- 346.10781 194.0
[M+Na-2H]- 308.06863 165.5
[M]+ 287.09341 168.0
[M]- 287.09451 168.0
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.