CID 57786813

1174069-03-4

Structural Information

Molecular Formula
C11H16N4O3
SMILES
CC(C)(C)OC(=O)N1CCN2C(=NN=C2C=O)C1
InChI
InChI=1S/C11H16N4O3/c1-11(2,3)18-10(17)14-4-5-15-8(6-14)12-13-9(15)7-16/h7H,4-6H2,1-3H3
InChIKey
SURBHXJZUCWWOG-UHFFFAOYSA-N
Compound name
tert-butyl 3-formyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

252.12224 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.12952 160.0
[M+Na]+ 275.11146 168.3
[M-H]- 251.11496 159.2
[M+NH4]+ 270.15606 174.7
[M+K]+ 291.08540 166.6
[M+H-H2O]+ 235.11950 151.9
[M+HCOO]- 297.12044 174.6
[M+CH3COO]- 311.13609 192.6
[M+Na-2H]- 273.09691 163.8
[M]+ 252.12169 161.6
[M]- 252.12279 161.6
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